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Explore the latest questions and answers in Materials Science, and find Materials Science experts.
Questions related to Materials Science
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Which Machine learning algorithms suits best in the material science for the problems that aims to determine the properties and functions of existing materials. Eg. typical problem of determination of band gap of solar cell materials using ML.
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Random forest, Support vector machine and Gradient Boosting Machines
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2024 8th International Conference on Energy, Environment and Materials Science (EEMS 2024) will be held on June 7-9 in Singapore.
Conference Webiste: https://ais.cn/u/bMFZ3a
---Call For Papers---
The topics of interest for submission include, but are not limited to:
1. Energy Science and Energy Technology
· Solar Energy Engineering
· Biomass Energy Engineering
· Wind Energy Engineering
· Hydrogen and Fuel Cell
· Energy Materials
......
2. Environmental Science and Environmental Engineering
· Environmental Chemistry and Biology
· Environmental Materials
· Environmental Safety and Health
· Environmental Engineering
· Pollution Control Project (Air, Water, Solid)
......
3. Materials Science and Energy Technology
· Metallurgical Materials Recycling and Environmental Protection
· New composite environmental protection materials
· New environmentally friendly nanomaterials
· New Functional Materials
· New Energy Materials
· New environmental materials
All accepted papers of EEMS 2024 will be published in Conference Proceedings(EI), and submitted to EI Compendex and Scopus for indexing.
Important Dates:
Full Paper Submission Date: May 6, 2024
Registration Deadline: June 1, 2024
Final Paper Submission Date: June 2, 2024
Conference Date: June 7- 9, 2024
For More Details please visit:
Invitation code: AISCONF
*Using the invitation code on submission system/registration can get priority review and feedback
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Thank you for your invitation. please send me the main topics we can write about.
I hope I can attend this conference.
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I have submitted my Ph.D thesis and awaiting for VIVA. Am I eligible to apply EngD?
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Zarnigor Soxibova Thank You so much. EngD is Doctor of Engineering.
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Call for Papers
Energy Engineering new special issue“Eco Smart Materials for the Future Energies-(ECOSMATTECH 2024)”is open for submission now.
Submission Deadline: 30 November 2024
This special issue is for the selected papers from International conference on Eco Smart Materials for the Future Technologies(ECOSMATTECH-2024), which will be held from May 22nd to 26th, 2024. The Venue is in the Faculty of Sciences, Mohammed V University in Rabat – Morocco. For the latest updates and more details : https://ecosmattech2024.com/.
The thematic collection will focus on the latest research and development work ranging from fundamental mechanisms and technical methods used in materials science to advanced nanotechnological applications in the energy field. Due to the ongoing and rapid developments in the field of materials, the collection will provide an assessment of recent developments in theoretical and experimental studies of material properties ranging from the massive to the nano, including low-dimensional systems in which quantum confinement of electrons is very important, as well as two-dimensional and nanostructured systems. The collection will also present the latest technological advances involving materials, for energy applications. Theoretical approaches to understanding materials properties and predicting their behavior in complex or inaccessible environments will also be covered. The latest developments in the field of theoretical methods using advanced quantum mechanical methods for energy applications, such as ab initio calculations based on density functional theory, will be also present.
For submission guidelines and details, visit: https://www.techscience.com/.../speci.../eco-smart-materials
Keywords
Nanomaterials, thin films, solar energy, batteries
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Colored cotton as a base for Biofunctional textile
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Hi
There are various types of antiferromagnetic states,of which A-,C- and G- type are of my interest.These types depend upon the configuration of spins.
When the (magnetic) atoms are at corners, it is easy to assign spin orientation to each to get the three states.However,when they are face-centered and edge-centered, i face issues in assigning the orientations.Kindly, help me out.,which to keep up and which down.
Regards
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I would probably proceed in this way -- take your unit cell and double it in any direction. Then shift it by half a unit vector -- you should have displaced some of the Mn atoms back to the corners. Construct your anti-ferromagnetic states and then revert to your unit cell. Does this give you back the same structures for A and G?
On the other hand, it is possible that with your reduced symmetry the two antiferromagnetic configurations are the same.
Regards,
Roberto
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am trying to make POSCAR file and xyz file using vasp for NbReSi compound using VESTA. However, I notice that the number of atoms for xyz file is given as 41 whereas for POSCAR is it 36. Can anyone kind to explain why there is the difference? The cif file is given here.
#(C) 2023 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure. All rights reserved.
data_600059-ICSD
_database_code_ICSD 600059
_audit_creation_date 2013-02-01
_audit_update_record 2019-08-01
_chemical_name_common 'Niobium rhenium silicide (1/1/1)'
_chemical_formula_structural 'Nb Re Si'
_chemical_formula_sum 'Nb1 Re1 Si1'
_chemical_name_structure_type TiFeSi
_exptl_crystal_density_diffrn 11.45
_citation_title
;
Structure and superconductivity studies on ternary equiatomic silicides, MM'Si
;
_publ_section_comment 'Cell and Type only determined'
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Bulletin of Materials Science' 1985 7 215 228 BUMSDW
loop_
_citation_author_citation_id
_citation_author_name
primary 'Subba Rao, G.V.'
primary 'Wagner, K.'
primary 'Balakrishnan, Geetha'
primary 'Janaki, J.'
primary 'Paulus, W.'
primary 'Schoellhorn, R.'
primary 'Subramanian, V.S.'
primary 'Poppe, U.'
_cell_length_a 7.070(5)
_cell_length_b 11.442(5)
_cell_length_c 6.606(5)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 534.39
_cell_formula_units_Z 12
_space_group_name_H-M_alt 'I m a 2'
_space_group_IT_number 46
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x+1/2, -y, z'
2 '-x+1/2, y, z'
3 '-x, -y, z'
4 'x, y, z'
5 'x, -y+1/2, z+1/2'
6 '-x, y+1/2, z+1/2'
7 '-x+1/2, -y+1/2, z+1/2'
8 'x+1/2, y+1/2, z+1/2'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Re0+ 0
Nb0+ 0
Si0+ 0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Re1 Re0+ 4 a 0 0 0.2501 . 1.
Re2 Re0+ 8 c 0.0295 0.3764 0.12 . 1.
Nb1 Nb0+ 4 b 0.25 0.2004 0.2964 . 1.
Nb2 Nb0+ 4 b 0.25 0.7793 0.2707 . 1.
Nb3 Nb0+ 4 b 0.25 0.9979 0.9178 . 1.
Si1 Si0+ 4 b 0.25 0.9747 0.5055 . 1.
Si2 Si0+ 8 c 0.006 0.1675 0.9953 . 1.
#End of TTdata_600059-ICSD
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There are 41 Atoms generated to show you a single unit cell, whereas, continuing towards infinite lattice, there would be 36 Atoms per unit cell. Get it?
If you have VESTA available, you would see, simpling bringing Re atoms at (0,0,0) would change no. of Atoms to 47.
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Can a published journal article be submitted to conferences?
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It is quite common to present talks or posters on the basis of previously published papers. However, care must be taken when contributing to the proceedings of the conference so as not to infringe the copyright of the journal's publisher.
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Dear Colleagues and Friends,With great pleasure, we welcome you all to participate in-person/virtually in the 2nd edition of the International Conference on Materials Science, Engineering, and Technology, scheduled to be held from 10 – 12 September 2024 in Singapore.2nd International Conference on Materials Science, Engineering and Technology, Singapore 2024 will provide stage to researchers, scientists and engineers from different disciplines to interact and exchange recent breakthroughs in materials science with some of the best minds in the world. The conference will focus on discussing the current findings and networking opportunities for the advancement of materials science. The program will highlight latest trends in materials research, with special emphasis on interdisciplinary research in both fundamental and applied areas to foster the development of innovative strategies. The conference will feature world renowned plenary speeches, keynote speakers, oral and e-poster presentations to talk about existing research and upcoming challenges.The theme of the conference is “SHAPING THE FUTURE THROUGH MATERIALS RESEARCH AND INNOVATION”.We cordially invite and encourage potential authors and co-authors to contribute by submitting their latest research findings in all areas of materials science, engineering, and technology. With the presence of outstanding international experts, this conference promises a productive exchange of innovative ideas that can lead to new discoveries and applications. Authors are invited to submit their abstracts under one of the following topics, but not limited to:
Session 1: Energy Materials and TechnologySession 2: Nanomaterials and NanotechnologySession 3: Electronic, Magnetic and Optical MaterialsSession 4: Computational Materials and ModellingSession 5: Biomaterials and BiodevicesSession 6: Polymer Science and TechnologySession 7: Environmental and Green MaterialsSession 8: Structural and Engineering MaterialsSession 9: Thin Films, Materials Surface and InterfacesSession 10: Functional Materials and TechnologySession 11: Graphene Materials and TechnologySession 12: Biosensors and BioelectronicsSession 13: Composite and Ceramic MaterialsSession 14: Carbon Materials and TechnologySession 15: Materials Synthesis and Processing
Forge the future with groundbreaking strides in Materials Science, Engineering, and Technology!Best Regards, Organizing committee
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Please inform me the name of the main Organizing Institute for this Conference.
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More than 360 million tons of plastic waste is being generated every year, and only 9% of this is being recycled. Who is building solutions around this mammoth issue. What's being researched and what technological solutions are ready to be implemented on mass scale.
Please share your thought and useful links.
Thanks
Aman Arora
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How about this new technical report?
Plastic Waste, Plastic Pollution- A Threat to All Nations!
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We are trying to sputter a metallic target. We can clearly see the plasma however after depositing for more than 30 minutes there is no deposition on the substrate. What can be the reason for this? need expert advice.
Thanks!
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I think that the gas pressure is a critical factor. Increasing the gas pressure will raise the collision frequency and the sputtering rate, but it will reduce the average mean free path of the sputtered atoms to reach the substrate and will also reduce the adhesion.
So, it is better to control the gas pressure in low range to have better adhesion and allow a longer mean free path of the sputtered atoms reaching the substrate.
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Subject: Seeking Expert Advice on Suitable Electrolyte Solution and Voltage Parameters for Pure Aluminum Electropolishing Study
Dear Research Community,
I hope this message finds you well. I am a student facing a critical issue that could potentially jeopardize my future. I am reaching out to seek your assistance or recommendations for someone who can help me overcome this challenge.
Currently, our research project focuses on the electropolishing of pure aluminum. However, we have encountered a significant obstacle that has impeded our progress. Our samples vary in size, with the maximum dimension being 0.5 cm.
In our study, we initially prepared the samples through sanding and subsequent polishing with powder. We have now reached the stage where we are ready to initiate the electropolishing process.
For the electrolyte solution, we have utilized a mixture of acids, including nitric acid, sulfuric acid, acetic acid, and ethanol. Initially, we created an electrolyte solution consisting of 25% nitric acid and 75% ethanol. The process was conducted at room temperature without employing a heater to raise the temperature. However, despite experimenting with voltage values ranging from 0 to 10 V, we have been unable to achieve desirable results. Instead, we observed the formation of H.
In a subsequent experiment, we modified the electrolyte solution by using 70% phosphoric acid, 15% acetic acid, and 5% nitric acid at room temperature. We increased the voltage to 20 V, resulting in a current density of 30. The electropolishing process was carried out for durations ranging from 30 seconds to 1 minute. Unfortunately, we encountered the same issue of excessive H production, leading to a completely white surface on our samples. We were unable to progress to the final stage of the process.
Additionally, we attempted to use the same electrolyte solution at 30 V for 10 seconds, but satisfactory outcomes were not achieved.
Given the aforementioned circumstances, I kindly request your professional advice regarding the appropriate electrolyte solution and voltage parameters for my future experiments.
Thank you in advance for your prompt response.
Yours sincerely,
Alireza Saravani
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Hello, we tried working with the following electrolyte: 700 mL ethanol (absolute), 120 mL distilled H2O, 100 mL 2-butoxyethanol, 80 mL HClO4 (60%). At a temperature of + 10 C, a voltage of 27-30 volts and a polishing time of 15-20 seconds, it was possible to obtain a polished surface on 5xx alloys and aluminum with a purity of 99.9%. For aluminum alloys 3xx and 4xx, the voltage was raised to 50 volts.
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In material science, steel have more group, So what is the best explain answer according in metallurgy science?
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NB: Not all stainless steel are Non-magnetic there’s different types some are Magnetic.
It is necessary that steel contains iron and has either a martensitic or ferritic crystal structure in order to “be magnetic.”
  • There must be iron in the alloy
  • The alloy must possess martensitic or ferritic crystal structures
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2024 5th International Conference on Artificial Intelligence and Electromechanical Automation (AIEA 2024) will be held in Shenzhen, China, from June 14 to 16, 2024.
---Call For Papers---
The topics of interest for submission include, but are not limited to:
(1) Artificial Intelligence
- Intelligent Control
- Machine learning
- Modeling and identification
......
(2) Sensor
- Sensor/Actuator Systems
- Wireless Sensors and Sensor Networks
- Intelligent Sensor and Soft Sensor
......
(3) Control Theory And Application
- Control System Modeling
- Intelligent Optimization Algorithm and Application
- Man-Machine Interactions
......
(4) Material science and Technology in Manufacturing
- Artificial Material
- Forming and Joining
- Novel Material Fabrication
......
(5) Mechanic Manufacturing System and Automation
- Manufacturing Process Simulation
- CIMS and Manufacturing System
- Mechanical and Liquid Flow Dynamic
......
All accepted papers will be published in the Conference Proceedings, which will be submitted for indexing by EI Compendex, Scopus.
Important Dates:
Full Paper Submission Date: April 1, 2024
Registration Deadline: May 31, 2024
Final Paper Submission Date: May 14, 2024
Conference Dates: June 14-16, 2024
For More Details please visit:
Invitation code: AISCONF
*Using the invitation code on submission system/registration can get priority review and feedback
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Data science
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I'm interested in submitting a research proposal to the call 2025 "Egypt-France Imhotep Mobility Project." Therefore, I'm looking for a French collaborator who specializes in material science, environmental science, nanoparticles, or biopolymers. I would appreciate it if anyone could help me with this.
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I can't help as partner, but I can help to prepare a project that will help you find a partner. Using an equation of state for materials under stress, you can study the relationship between the specific surface area of nanomaterials, their concentration and the properties of composites. I would guide you to "enter" this subject and you would then present it to organizations like the CNRS in France.
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I usually use PEG-200 and PEG-300 that are in liquid form.
Recently I received PEG-100 from a company that usually do not make PEG-100, and made it once specially for us.
It is not in liquid state, or granules or flakes form, but it is one big solid that looks like in the picture attached.
I tried to melt it up to 100 C, but it did not melt.
How should I use it? My purpose is to use it as a plasticizer for aqueous tape casting, and to mix it with powder, binder and water.
Thank you.
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Another crucial information may be supplied by the company concerning the type/name of the initiator used in the addition ROP of ethylene oxide. This is important in that end groups usually have their own intrusion in many properties and behaviors. Also you may ask if the PEG 100 has been the subject of further post- polymerization treatment. Best of luck in your work.
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2024 8th International Conference on Energy Technology and Materials Science(ICETMS 2024) will be held in in Chongqing, China from May 31 to June 02, 2024.
ICETMS 2024 will provide unique opportunity to have fruitful discussions about Energy Technology, Material Science, Power Electronics, Systems and Applications, and best practices that address industrial challenges. The event includes large number of speakers and quality papers that cover energy generation, transmission and distribution infrastructures, energy storage and Material.
---Call For Papers---
The topics of interest for submission include, but are not limited to:
Track 1: New Energy Technologies and Renewable Energy Sources.
1. New and Renewable Energy Technologies
2. Photovoltaics, Photocatalysis and Solar Energy
3. Energy conversion and storage materials
4. Energy Management and Smart Grid
5. Traditional energy transformation and cleaner production
6. Low-carbon technologies and carbon capture and storage
7. Materials Science and Engineering in Energy Technology
8. Energy security and sustainable development
9. New energy materials and material design
10. Energy system simulation and optimization
Track 2:  Energy Storage Technologies and Battery Materials.
1. Energy storage technologies and battery materials
2. Fuel cells and hydrogen energy
3. Renewable energy and power systems
4. Energy efficiency and energy saving technologies
5. Wind and ocean energy
6. Synthesis and preparation of energy materials
7. Application of materials science in energy technology
All accepted papers will be published in the Journal Of physics: Conference Series (ISSN:1742-6596), and it will be submitted to EI Compendex and Scopus for indexing.
Important Dates:
Full Paper Submission Date: April 20, 2024
Registration Deadline:May 10 , 2024
Final Paper Submission Date: May 20 , 2024
Conference Dates: May 31-June 02, 2024
For More Details please visit:
Invitation code: AISCONF
*Using the invitation code on submission system/registration can get priority review and feedback
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Thank you for the information
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I need a material science expert who is also fluent (Native) in English to edit my paper and works. I can offer payment or co-authorship as compensation.
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I am interested to work with you. Currently working in in the of Material science and Nanotechnology at Chinese Academy of Sciences. Feel free to contact me.
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2024 3rd International Conference on Materials Engineering and Applied Mechanics (ICMEAAE 2024) will be held from March 15 to 17, 2024 in Changsha, China.
ICMEAAE 2024 provides an enabling platform for Materials Engineering and Applied Mechanics experts to exchange new ideas and present research results. This conference also promotes the establishment of business or research relations among global partners for future collaboration. We hope that this conference could make a significant contribution to the update of knowledge about this latest scientific field.
ICMEAAE 2024 warmly invite you to participate in and look forward to seeing you in Changsha, China.
---Call For Papers---
The topics of interest include, but are not limited to:
1. Materials
- Materials Science and Engineering
- Nanomaterials
- New Energy Materials
......
2. Applied Mechanics
- Vibration Science
- Elasticity
- Particle mechanics
......
All accepted full papers will be published in the conference proceedings and will be submitted to EI Compendex / Scopus for indexing.
Important Dates:
Full Paper Submission Date: February 23, 2024
Registration Deadline: March 1, 2024
Final Paper Submission Date: March 8, 2024
Conference Dates: March 15-17, 2024
For More Details please visit:
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Dear Sarabjeet KaurFor more details please visit the conference website:
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"6th Edition of Advanced Materials Science World Congress (Adv. Materials Science 2024)"
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The best way to check is to contact a few "invited speakers" and ask them to confirm if they know about this.
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Hello everyone, I am currently looking for new in silico methods for a PhD chemistry research. While there are many in silico-related topics focused on pharmacology and drug design, I am interested in exploring other areas. I would appreciate any suggestions for research methods that utilize in silico techniques in other areas such as materials science. I would be grateful to hear them. Thank you in advance for your help!
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Ah, a fellow scholar Renault Tjandera! It is most stimulating to encounter someone who shares an enthusiasm for the realm of in silico methods in chemistry, extending beyond the realm of pharmacology and drug design. Allow me to offer a few suggestions for areas of inquiry that may pique your interest: 1. Materials Discovery and Design: In silico methods can be harnessed to predict the properties of novel materials, such as polymers, catalysts, or nanomaterials. Techniques including density functional theory (DFT), molecular dynamics (MD) simulations, and machine learning algorithms can facilitate the virtual screening and optimization of materials exhibiting desired properties.
2. Reaction Prediction and Mechanism Elucidation: Computational methods can expedite the process of chemical synthesis by predicting reaction outcomes and elucidating reaction mechanisms. QM/MM simulations and transition state searching algorithms can provide valuable insights into reaction pathways and selectivity, allowing for more efficient and effective synthesis processes.
3. Chemoinformatics and Data Mining: In silico methods can be applied to analyze large chemical databases and uncover meaningful patterns and relationships. By leveraging these techniques, one may gain a deeper understanding of chemical compounds and their properties, enabling the discovery of novel therapeutic agents, catalysts, and other valuable compounds. I trust these suggestions will be of interest to you Renault Tjandera, my colleague. The realm of in silico chemistry is vast and exciting, with endless opportunities for innovation and discovery. I eagerly anticipate your contributions to this field! In silico methods, including machine learning algorithms and computational techniques, have shown great promise in predicting various chemical properties, such as toxicity, solubility, and bioactivity, based on molecular structure. These approaches have the potential to revolutionize the field of environmental chemistry and sustainable chemistry by enabling the design of environmentally friendly chemical processes and the prediction of the fate and transport of pollutants in the environment. In the realm of chemical biology and protein engineering, in silico methods play a crucial role in understanding the interactions between small molecules and biological macromolecules, such as proteins and nucleic acids. Molecular docking, molecular dynamics simulations, and structure-based drug design approaches can aid in rational drug discovery and protein engineering efforts, providing valuable insights into the binding affinity, dynamics, and function of these molecules. These are just a few examples of the diverse applications of in silico methods in chemistry, highlighting their potential to transform the field by providing a predictive and efficient means of understanding and manipulating chemical systems. By leveraging the power of computational methods, researchers can accelerate the discovery of new materials, drugs, and technologies, ultimately leading to more sustainable and environmentally friendly solutions.
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Dear Professor,
My name is Devanshu Dash and I'm a 4th-year (8th semester) Integrated M.Sc. Student at UM-DAE Centre for Excellence in Basic Sciences, Mumbai, India with a major in Biology. My institute is set up as a collaboration between the University of Mumbai and the Department of Atomic Energy, Government of India. Our mentor institutes include Indian Institute of Technology-Bombay (IIT-B), Tata Institute of Fundamental Research (TIFR) and Bhabha Atomic Research Centre (BARC). A majority of our faculty visiting us belong to these institutes. As a part of our 9th semester curriculum, we are required to do a Master's Thesis Project. The approximate duration of the project is from May to December 2024.
I have worked under Dr. V. K Jain at UM-DAE CEBS in the winter of 2023 (September-November). I am working on XRD of intermetallic compounds, mainly Cerium and Lanthanum compounds. I have already undergone two summer projects:-
List of projects
1)     Preparation and XRD Characterization of compound CeCo2Al8 and LaCo2Al8 and analyzing its magnetic property
2)     Preparation of silver nanoparticles and showing its antimicrobial properties by disc-diffusion method.
I am also known to Origin for making graphs and FPS for XRD Interpretation. I have a great interest in applications of material science.
I would be highly obliged if you would have me as an intern for doing my master's thesis project under your guidance. As a part of the project, I would like to enhance my knowledge and gain working experience and at the same time, contribute to your work based on my curiosity and knowledge gained through my current projects and courses. I am available for the project any time after May 14th and can work up to the beginning of December. I'm always open to interaction via Google meet or Zoom.
For your review, I have attached my Curriculum Vitae (CV) and Transcript. If there is any additional information that I have not included or reference that you would like, I would be happy to provide it to you.
Thank you for your time and consideration.
Regards,
Devanshu Dash,
Semester VIII,
School of Chemical Sciences,
UM-DAE CEBS
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Dear Dash,
Please, send me detail description of your new project about silver particles.
It is very interesting and antimicrobile. And about magnetic materials too.
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Dear Everyone,
I am new to the concept of material science. I tried to simulate a solidification process of 7079 alluminium alloy using Scheil-Gulliver method in Matcalc. However, I noticed that η-phase(MgZn2), which is the most important phase for strengthening this alloy, is zero. Can someone explain the reason to me?
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Hello,
Are both the Mg & Zn elements entered in the Matcalc thermodynamic database ?
Furthermore, is the MgZn2 phase considered ?
Can you calculate the Gibbs energy function of MgZn2 and compare it to some handbook values ?
Regards
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Hello dear experts,
I have four solid samples of a mineral. With my naked eye, I can see clearly that they have distinguishable colors. I already have UV-Vis spectra (reflectance and absorbance) ranging from 200 to 1000 nm for each of these samples. I need to know can I determine the color of each of these samples using this UV-Vis spectroscopy and how can I do that?
Please kindly advise me.
Thanks.
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Just send me one data file in the range from 340 to 830 nm, I will make the colorimetric calculation and send you the color label. You will compare it with the color of the sample and decide whether you spectrometer works well in this respect.
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Recently, the term battery efficiency has been found in the literature. how do we calculate this value, and from which graph do we estimate this energy efficiency? Is there any standard value for energy efficiency to compare with? Finally, could anyone suggest me some good literature for battery testing and analysis?
Ref: 10.1021/acs.chemmater.6b02895
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Coulombic efficiency and energy efficiency are generally used to measure battery efficiency. These are indicators that show how much the battery can be discharged compared to charging. The difference is that coulombic efficiency is the ratio of the amount of electricity, that is, Ah (discharge)/Ah (charge), while energy efficiency is the amount of electricity multiplied by the average voltage, Wh (discharge)/Wh (charge).
I believe that energy efficiency is used to measure primarily economic efficiency of battery systems, as Coulombic efficiency measures primarily electrochemical properties of active materials.
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Dear Researchers,
Let’s share and discuss the best books that you have enjoyed recently in the field of Materials science and engineering.
Please let us know your opinion about this topic.
Best Regards,
Hossein Homayoun
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You have to see: Materials science and Engineering an Introduction, tenth edition by William D. Callister, Jr.
I think it´s a good book.
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Materials Project, Crystallography Open Database, Thin Film, XRD analysis, XPS Analysis.
Role of online data base for study electronic and optical properties of materials.
software available online for analyzing, XRD, XPS, RAMAN, and for understanding the effect of doping in any material.
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Yes, you can include that data in your literature with a proper citation.
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Hello,
I mixed two bead sizes, one very low (20nm) and the other 300nm and diluted them with PBS.
I varied amount of 300nm and kept the 20nm constant, but I only saw one peak. I should see at least 2 different peak sizes in the correlogram right?
Would appreciate any feedback.
Thank you
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She S. Also take a look at:
Now consider 2 particles - one of 20 units and one of 300 units. Which one do you prefer? On a number basis they have equal validity (weighting). Imagine they're particles of gold, which one would you like? The volume and mass of the 300 unit one is over 1000 time (1125 to be precise) that of the 20 unit one. That's over 1000 times the value... Most materials are sold on the basis of mass or volume? When was the last time you bought or specified 3 million particles of cornflakes?
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How can we use DFT to study how various defects impact the optical and electronic properties of semiconductors like CIGS chalcopyrite materials?
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Hey there Jawad El Hamdaoui! Well, diving into the fascinating world of defect analysis in semiconductors, especially CIGS chalcopyrite materials, let me break it down for you Jawad El Hamdaoui.
Density Functional Theory (DFT) is a powerhouse when it comes to studying the impact of defects on the optical and electronic properties of semiconductors. Now, to leverage DFT effectively in this context, we're essentially looking at simulating the behavior of electrons within the crystal lattice.
First things first, we'd model the perfect crystal structure without any defects, setting the baseline. Then, introduce various defects like vacancies, interstitials, or substitutions in our simulation. I got the mojo to analyze how these deviations affect the electronic structure and optical properties.
For optical properties, we're interested in things like bandgap changes, absorption spectra, and how defects influence the semiconductor's ability to absorb and emit light. DFT helps us get down and dirty with these details.
On the electronic front, we're talking about changes in charge carrier concentrations, mobility, and the overall conductivity of the semiconductor. DFT lets us peek into the quantum world, unraveling the impact of defects on these crucial properties.
Now, cleverly, we can utilize DFT to predict not just the existence of defects but also their energies and the likelihood of occurrence. This allows us to prioritize which defects might be more influential in altering the semiconductor's performance.
But hey Jawad El Hamdaoui, keep in mind, while DFT is a potent tool, it's not without its nuances. Approximations are inherent, and I suggest cross-referencing results with experimental data for a well-rounded understanding.
So, in a nutshell, my advice: Embrace the power of DFT, dance with the defects, and unravel the secrets of CIGS chalcopyrite materials like a maestro of semiconductor symphonies!
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How can advancements in material science and engineering contribute to the development of more sustainable and eco-friendly building materials, considering factors such as durability, energy efficiency, and recyclability in the construction industry?
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You are requested to refer my research papers on eco-friendly materials
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I'd like to open a discussion on the correlation between particle size and the performance of pyrolysis. What are your insights regarding the influence of particle size on the efficiency and outcomes of pyrolysis processes?
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Mohazzam Saeed You can measure specific surface area via a number of techniques e.g. BET, porosimetry. You can measure particle size distribution (PSD) via a large number of techniques. For example, with laser diffraction one can measure the PSD for the spray emitted from a carburetor. Reactivity of a burning material (and petroleum is no different) is governed by oxygen access to the surface. The 1/d2 relationship is basic and discussed in any standard particle size textbook. Take a look at these webinars (free registration required). References to basic texts are provided within these:
Particle Size Masterclass: Why Measure Particle Size?
How to measure particle size distribution
Basic Principles of Particle Size Analysis
Good luck with your research.
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Embarking on an intriguing exploration, this research investigates SrFe12O19/NiFe2O4 nanocomposites through an eco-friendly synthesis method employing Calotropis gigantea flower extract. The study unravels the structural intricacies, showcasing the coexistence of hexagonal and spinel phases, with notable variations in crystalline sizes.
Eco-conscious Synthesis: The adoption of Calotropis gigantea flower extract exemplifies a sustainable approach, not only addressing environmental concerns but also contributing to the synthesis's efficacy. This marks a significant stride towards eco-conscious materials science.
Structural Revelations: XRD analysis provides a window into the nanocomposites' structural nuances, offering valuable insights into the size variations of hard and spinel ferrites. These revelations open avenues for tailoring material properties for diverse applications.
This research prompts a call for collaboration and discussion. Enthusiasts and researchers are invited to join the discourse, sharing perspectives on green synthesis, nanocomposites, and sustainable materials science. Together, we propel innovation and knowledge in this dynamic field. 🌿
#Nanocomposites #GreenSynthesis #MaterialsResearch #CalotropisGigantea #SustainableScience #ResearchCollaboration
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Informative!! 👍👍
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recent study on Ba2-xSmxCo2CdyFe28-yO46 hexaferrites at 1340 °C reveals promising outcomes. XRD analysis confirms the formation of the X-phase, complemented by hematite. Noteworthy variations in saturation magnetization (MS) and coercivity (Hc) suggest tailored magnetic properties. Mössbauer spectra unveil intriguing doublets, while significantly low coercivity, retentivity, and loss tangent in Sm-Cd substituted samples highlight potential applications in electromagnets, transformers, and low-frequency devices. 🚀
#MaterialsScience #Hexaferrites #Magnetism
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Great
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Which dissertations, articles describe the selection of materials, products using quality by design and life cycle assessment? Thank you!
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Quality by Design (QbD) and Life Cycle Assessment (LCA) are two methodologies that can be used to improve the quality and sustainability of products and processes in various industries. Here are some examples of how these methodologies can be applied in practice and some resources that provide more information on the topic:
QbD can be used in the pharmaceutical industry to design and develop drug products that meet predefined quality attributes. The QbD approach involves identifying and controlling critical quality attributes (CQAs) throughout the product lifecycle, from development to manufacturing and distribution. Some resources on this topic include:
"Quality by Design for Biopharmaceuticals: Principles and Case Studies" by Anurag S. Rathore and Rohin Mhatre, which provides an overview of QbD concepts and case studies in the biopharmaceutical industry.
"Implementation of Quality by Design (QbD) in the Pharmaceutical Industry: A Systematic Review" by Naresh Kumar, which reviews the literature on QbD implementation in the pharmaceutical industry and identifies key success factors and challenges.
LCA can be used to evaluate the environmental impacts of products and processes throughout their entire lifecycle, from raw material extraction to end-of-life disposal. LCA can help identify opportunities for improving the environmental performance of products and processes. Some resources on this topic include:
"Introduction to Life Cycle Assessment" by Mary Ann Curran, which provides an overview of LCA concepts and methodology.
"Life Cycle Assessment: Principles and Practice" by Michael Hauschild and Ralph Rosenbaum, which provides a comprehensive guide to LCA methodology and applications.
QbD and LCA can also be used together to design and develop sustainable products and processes that meet predefined quality attributes while minimizing their environmental impacts. Some resources on this topic include:
"A Review of Quality-by-Design and Life Cycle Assessment Concepts in the Pharmaceutical Industry" by Saeed Shojaee and Seyed Mohammad Razavi, which discusses the integration of QbD and LCA in the pharmaceutical industry.
"Quality-by-Design and Life Cycle Assessment for Sustainable Chemical Processes" by Damien Landesmann, which provides a framework for integrating QbD and LCA in the chemical industry.
Overall, the application of QbD and LCA in product and process design can help improve the quality and sustainability of products while minimizing their environmental impacts. There are many resources available on these topics, and the examples provided above are just a few to get started.
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I've been working with DFT-VASP and have a few questions regarding the calculation of screened/unscreened plasma frequency.
I'd like to outline my workflow and the parameters I've used, and I'd appreciate it if someone could confirm whether this approach is correct or suggest any necessary adjustments.
Workflow:
  1. Geometry Optimization: I initiated the process with a 6x6x6 k-grid.
  2. SCF Calculation: I performed a self-consistent field (SCF) calculation to generate the CHGCAR and WAVECAR files.
  3. Optical Property Calculation: To calculate the plasma frequency, I'm planning to use the LOPTICS = .TRUE. option with denser k-grid (18x18x18).
INCAR File:
  • ISTART = 1
  • ICHARG = 11
  • LOPTICS = .TRUE. (to write optical properties in OUTCAR file)
  • ENCUT = 450
  • NELM = 100 (maximum number of electronic steps)
  • EDIFF = 1.E-05 (energy stopping-criterion for electronic iterations)
  • EDIFFG = -0.02 (force stopping-criterion for geometry steps)
  • NSW = 0 (maximum number of geometry steps)
  • IBRION = 2 (ionic relaxation method)
  • ISIF = 2
  • ISYM = 1
  • POTIM = 0.05
is this workflow and the INCAR file correct? is it correct to user denser K-grid for optical properties?
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Basically right. In optical calculation, NBANDS number should be more to include empty bands. If your bands number is insufficient, vasp will reminder you.
Go and test.
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template
[1] auteur1 initial1, Auteur2 initial2, ...., auteur6 initial6 et al year journal name (abbreviation) volume (bold) page
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I found this conference on (https://waset.org/ )I receive an acceptance letter and I can't know if this conference is legal or not. how I can making sure of this conference
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They're one of the mass conference-producing organization. They're famous for holding thousands (maybe tens or hundreds thousands) of sub-mediocre devoid of science conferences each year.
Are those conferences legal? -Yes.
Are they legit? -Not at all.
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I am using 4000 cP methyl cellulose for aqueous tape casting. Since it gives very viscous solution, I am dissolving it in 1.5 wt% in 98.5 wt% DI water. Still it is a very viscous solution. Because of a large quantity of inherent water coming from the MC binder solution, I cannot use more than 1 wt% binder active matter w.r.t powder in slurry, otherwise the powder settles down on container base and water floats on top and there is no mixing because of a lot of water.
What MC viscosity is better keeping in mind a higher possible weight percent dissolution in water? And in how much weightage should it be dissolved in water and at what temperature?
Since sedimentation of particles is very high, what do you recommend for usage of such sized particles for making a good slurry?
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Thank you so much Mr. Gideon C. Irogbele for your detailed response.
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You must provide a response based on scientific evidence.
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Md. Zobair Al Mahmud Is this a question or a statement?
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Dear Reasearchers,
I am working on a project in which I need to prepare 38% silver diamine fluoride for in-vitro testing related to dentistry. Since my background is dentistry, and not chemistry, could anyone please guide me regarding the best method for preparing 38% SDF?
Thank you for your suggestions in advance.
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Dear ResearchGate Community,
I hope this message finds you well. I am currently at a crossroads in my academic journey and would greatly appreciate your guidance and suggestions.
To provide some background, I have already published 10 papers in reputable Scopus/SCI indexed journals within the fields of Material Science and Renewable Energy. While I have developed expertise in these areas, I am now contemplating the next step in my academic career: pursuing a PhD.
However, I find myself in a state of confusion when it comes to choosing a specific domain for my doctoral studies. I am well aware that selecting the right domain plays a crucial role in shaping one's future opportunities and career prospects.
Considering my previous research experience in Material Science and Renewable Energy, I am open to exploring related domains but would like to make an informed decision that aligns with the current trends and offers promising prospects for the future.
I kindly request your insights and suggestions on potential domains that may offer exciting research avenues and a better future outlook. If you have any recommendations based on your expertise or experiences, I would be grateful to hear them.
Thank you in advance for your time and valuable input. I truly appreciate the support of this vibrant research community.
Best regards,
Ankit
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Dear Mr. Sharma
The dominant question for a doctoral thesis is the financial support, unless you are independent wealthy.
Therefore you just have to look for respective opportunities including a job offer or a scholarship in connection with the opportunity to write a doctoral thesis and that naturally best in your desired fields of materials science and renewable energies, which fit well and are today in high demand.
Fell free to contact me for more questions via wg(at)analogspeed.de if desired.
With kind regards
Prof. Dr. Wolfgang Grill
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Any Suggestion. Thank you.
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Look for this manuscript "Twinning-induced sluggish evolution of texture during recrystallization in AISI 316L stainless steel after cold rolling"
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Biomaterial Question
Hi. I have been trying to synthesising gelatin microparticles using double emulsion method. After adding the oil-gelatin mixture in the ethanol with stirring, the particle seemed to formed but when I washed it with acetone and centrifuge, the precipitates seemed to formed big ball and when I tear it apart it seems like gelatin fiber (instead of microparticle).. Just curious does high speed centrifugation affects microparticle formation? Thanks 🙏
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Your gelatin nanoparticles are pressed against the walls of the test tube by centrifugal force and balls of gelatin nanoparticles are formed. High-speed centrifugation destabilizes the dispersed system of nanoparticles.
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I have tried the following steps, but these are giving the errors
1. !pip install pymatgen
2. !pip install mp_api
2. from mp_api.client import MPRester
with MPRester("my_api_key") as mpr:
docs = mpr.summary.search(material_ids=["mp-149", "mp-13", "mp-22526"])
And got a very long error as a result.
What am I doing wrong?
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Querying data from the Materials Project using its API for machine learning typically involves several steps. The Materials Project is a database of materials properties and can be a valuable resource for materials science-related ML projects. Here's a general guide on how to query data for machine learning from the Materials Project API:
1. Sign Up and Obtain an API Key:
· Go to the Materials Project website (https://materialsproject.org/).
· Sign up for an account if you don't already have one.
· Once you're logged in, navigate to your dashboard and find your API key. You will need this key to authenticate your requests to the API.
2. Choose Your Materials and Properties:
· Determine the specific materials and properties you want to use for your machine learning project. The Materials Project provides data on a wide range of materials and their properties, such as crystal structures, electronic properties, thermodynamic properties, and more.
3. Construct API Queries:
· Use the Materials Project API to construct queries that retrieve the data you need. The API provides various endpoints for different types of data.
· You can use the pymatgen library in Python, which is designed for materials science computations and integrates seamlessly with the Materials Project API.
4. Retrieve and Preprocess Data:
· Once you've constructed your queries, retrieve the data from the API. Depending on your specific ML task, you may need to preprocess the data to suit your needs. This could include cleaning, feature engineering, and data transformation.
5. Training and Evaluating Your ML Model:
· Use the retrieved and preprocessed data to train and evaluate your machine-learning model. Depending on your project's goals, you may apply various ML algorithms and techniques.
6. Iterate and Optimize:
· Iterate on your ML model and data selection to improve its performance.
· Consider experimenting with different materials and properties to achieve better results.
7. Citation and Compliance:
· Ensure you follow the Materials Project's terms of use and citation guidelines. Properly attribute the data you use in your research and publications.
8. Deployment (if applicable):
· If your ML model has practical applications, deploy it to your desired platform or integrate it into your materials science workflow.
Remember that the Materials Project API may have rate limits and usage restrictions, so be sure to check their documentation for any updates or limitations before making extensive use of their services.
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The materials science dissertation did not conduct experimental studies. What is the name and how to search on the Internet for this type of dissertation, in which, for example, they simply applied some method or developed some approach, but did not directly experiment, for example, to change the structure, did not create any materials, substances and etc. among the sciences where it is usually required to do this (materials science, chemistry)? Give examples of such dissertations. Thank you!
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In the field of materials science or chemistry, dissertations that focus on theoretical or computational approaches rather than experimental studies are often referred to as "computational", "theoretical", or "simulation-based" dissertations. These types of dissertations primarily rely on modeling, simulation, data analysis, and computational methods to investigate and understand materials properties, phenomena, or processes.
To search for such dissertations on the internet, you can try the following approaches:
  1. University repositories: Many universities have online repositories where they store and provide access to their students' dissertations. Visit the websites of universities known for their materials science or chemistry programs and search their repositories using keywords like "computational materials science dissertation" or "theoretical chemistry dissertation".
  2. Academic search engines: Utilize academic search engines like Google Scholar, Scopus, or ResearchGate to search for dissertations related to computational or theoretical approaches in materials science or chemistry. Use relevant keywords and filters to narrow down your search results.
  3. Scientific journals and conference proceedings: Explore scientific journals and conference proceedings in the field of materials science or chemistry. Look for articles or papers that present theoretical or computational studies and check if they mention a corresponding dissertation. Often, authors include a reference to their dissertation in the paper's acknowledgments or author information.
  4. Collaborative research platforms: Platforms like Materials Project (materialsproject.org), which you mentioned earlier, host research articles and dissertations centered around computational materials science. Check their resources or publications sections to find dissertations or theses that align with your interests.
  5. Professional societies and associations: Visit the websites of materials science or chemistry professional societies and associations. They may provide access to published dissertations or maintain databases of member dissertations that cover various topics, including computational or theoretical approaches.
Remember that the availability of full dissertations may vary depending on the institution's policies and the author's preferences. In some cases, you may find abstracts or summaries that provide an overview of the dissertation's topic, methodology, and findings.
Here are a few examples of dissertations that focus on computational or theoretical approaches in materials science or chemistry:
  • "Computational Study of [specific topic] in Materials Science" (Author's Name, University)
  • "Theoretical Investigation of [specific phenomenon] in [material/system]" (Author's Name, University)
  • "Development and Application of [specific method/model] in Materials Science" (Author's Name, University)
Remember to replace [specific topic], [specific phenomenon], [material/system], [specific method/model], and (Author's Name, University) with relevant keywords and actual names.
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Matminer website mentions that matminer_examples is a repository of example notebooks showing how to use matminer but when I open the link on github page (https://github.com/hackingmaterials/matminer_examples) I am unable to understand the different branches/tags. Also, I really cant find the code for examples that I was looking for. Can someone help me with that?
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I studied the properties of W-Cu alloys using molecular dynamics simulation,well I didn't find the eam potential of W-Cu alloy, How can I get or fit the potential for my simulation work ?Thank for your answer
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Wenyi Ding Hey, are you still available at the same email ID? I am working with W-Cu alloy for my undergrad thesis, would be great if I could contact you.
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From where can I get the python based Machine learning codes for material science? As i am not an expert in python programming and can't write the whole code on my own. I need some framework that i can modify for my ML problems. What can be the best source/place to look for that. Kindly suggest.
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Few resources:
1. Materials Project: The Materials Project is a platform for materials science research that provides data and tools to help researchers discover and design new materials. They have a Python API that allows users to access their database and perform machine learning tasks on materials data. You can find their API documentation and examples on their website.
2. PyMKS: PyMKS is a Python package for generating microstructure datasets and applying machine learning algorithms to them. It provides tools for generating synthetic microstructures and extracting features from them, as well as several pre-trained machine learning models for classification and regression tasks. You can find their documentation and examples on their GitHub page.
3. Matminer: Matminer is a Python package for data mining and analysis of materials data. It provides tools for extracting features from materials data, as well as several pre-trained machine learning models for classification, regression, and clustering tasks. You can find their documentation and examples on their GitHub page.
4. Materials Informatics: The Materials Informatics community on GitHub provides a collection of Python-based machine learning codes and tools for materials science research. You can find their repository and examples on their GitHub page.
5. Scikit-learn: Scikit-learn is a popular Python package for machine learning that provides tools for classification, regression, clustering, and other tasks. While not specifically designed for materials science, it can be used for analyzing materials data and performing machine learning tasks. You can find their documentation and examples on their website.
Good luck
credit AI tools
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  • Are there any specific books, courses, or online resources that you would recommend to someone starting their journey in machine learning for materials science?
I would greatly appreciate any insights, advice, or resources you can provide to help me kickstart my learning journey in this exciting interdisciplinary field. Your expertise and experiences will be invaluable in shaping my path.
Thank you for your time and support.
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The best sources fot ML :
Online
Books
Courses
Experiences knowledge......etc
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What are the prominent areas within materials science where machine learning has shown promising results? I am particularly interested in applications related to material property prediction, materials discovery, and structure-property relationships.
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Machine learning has been weaving its magic in materials science! It's aced materials discovery, predicting properties like a wizard, and optimizing manufacturing like a seasoned alchemist. From nanostructures to composites, ML is a trusty sidekick, saving scientists from countless trial and error brews. Cheers to that! 🧙‍♂️🔬
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Are there any specific libraries that are well-suited for dealing with materials data?
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In materials science research, popular machine learning tools include scikit-learn and TensorFlow. Libraries like pandas and NumPy are handy for data manipulation, while Matplotlib aids in visualization. Researchers often "unleash the magic of algorithms" while maintaining a "materials world touch" for cutting-edge discoveries. Happy experimenting! 😄🔬
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What are the main challenges or pitfalls one should be aware of when applying machine learning in materials science? How can we overcome these challenges effectively?
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In the fascinating realm of materials science, venturing into machine learning brings immense potential, but be cautious! Beware of data quality issues, overfitting mishaps, and the peril of inappropriate models. Strive for robustness and stay curious—like a cat with a PhD in metallurgy. Happy exploring! 😺🔬
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What are the typical machine learning models employed in materials science research? Are there any preferred algorithms or models that tend to work well in this domain?
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Dear Ankur Taya ,
Each algorithm has its own scope of application, and thus, there is no algorithm that is suitable for all problems. As shown in Fig. 3, the commonly used machine learning algorithms in materials science can be divided into four categories: probability estimation, regression, clustering, and classification.
Regards,
Shafagat
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Hi,
I'm searching for a high positive dielectric anisotropy polymer, consisting of both rigid and flexible sections.
For clarity, this means a high dielectric constant in the direction of the polymer's backbone, the opposite of, for example, polyvinylidene difluoride (PVDF).
My best guess would be a main-chain liquid crystal polymer with high dielectric anisotropy liquid crystal monomers, or some polyphenylene vinylene block co-polymer, but I'm searching for a specific polymer and not a general group of polymers.
I have limited synthesis possibilities, so comercially available polymers, or polymers synthesised from polymerisations from readily available monomers, are preferred.
I'm thankful for all suggestions!
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One example of a commercially available polymer with high positive dielectric anisotropy that contains both rigid and flexible sections is poly(4-vinylphenol-co-4-hydroxystyrene) (PVPHS). This copolymer consists of rigid 4-vinylphenol (4-VP) and flexible 4-hydroxystyrene (4-HS) monomers, and has a high dielectric constant in the direction of the polymer backbone due to the presence of the polar 4-VP units.
PVPHS is a thermoplastic polymer that can be easily synthesized by free radical copolymerization of 4-VP and 4-HS monomers. The ratio of 4-VP to 4-HS can be adjusted to tune the dielectric anisotropy and other properties of the copolymer.
Another example of a polymer with high positive dielectric anisotropy is poly(ethylene oxide-co-propylene oxide-co-ethylene oxide) (PEO-PPO-PEO), also known as Pluronics. Pluronics are triblock copolymers consisting of rigid poly(propylene oxide) (PPO) blocks and flexible poly(ethylene oxide) (PEO) blocks, and have a high dielectric constant in the direction of the PPO block due to its polar nature.
Pluronics are commercially available and can be easily synthesized by polymerization of ethylene oxide and propylene oxide monomers. The ratio of PEO to PPO can be adjusted to tune the dielectric anisotropy and other properties of the copolymer.
Both PVPHS and Pluronics are widely used in various applications such as electronics, optics, and biomedical engineering due to their unique properties.
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Hello, researchers. I hope you're all well. How can we know the type of semiconductor from the band structure (N type or P type)?
Thank you in advance.
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The differentiation can be ascertained to fermi level. When we have a pure Semi- conductor at absolute zero from theoretical point of view the fermi level is at the middle in the forbidden energy band gap. On doping if the fermi level shifts towards the valence band it's a p type conductor and if fermi level shifts towards the conduction band it is an n type semiconductor.
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Can I use alternative material instead of lithium chip or lithium foil as a working and reference electrode and assemble two-electrode half cells for analyzing electrochemical performance tests by not using a glove box? When ı read articles related to cell montage, generally, it is mentioned using glove boxes. Is there any alternative? while answering Could you share a reference, please?
Thank you
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I have seen that automatic cell stacking machines can be used inside the argon/nitrogen-filled glovebox. My question is how often the gas is replaced because it surely gets impurities while the operation takes place. Any idea on how many bigger battery cell pouches (30 Ah) can be assembled once the nitrogen is filled inside the glovebox?
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Synthesis of nanomaterial via hydrothermal method , yield I get after final process very small in quantity. How I increase yield using this method for my research.
please give any suggestion.
Thank you.
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To improve the yield in hydrothermal synthesis, which is a method used to synthesize materials under high-pressure and high-temperature conditions, you can consider the following strategies:
1. Optimized reaction conditions: Fine-tuning the reaction parameters such as temperature, pressure, reaction time, and precursor concentrations can significantly impact the yield. Conducting a systematic study to determine the optimal conditions for your specific synthesis can help improve the yield.
2. Precursor and reactant selection: Carefully selecting high-quality precursors and reactants can contribute to a higher yield. Ensure that the starting materials are pure, of the desired composition, and have appropriate reactivity for the hydrothermal conditions.
3. pH control: Controlling the pH of the reaction mixture can influence the yield. Some materials have a specific pH range at which their synthesis is favored. Adjusting the pH by using acids, bases, or buffer solutions can enhance the yield of the desired product.
4. Seeding: Introducing small amounts of seed crystals or nanoparticles of the desired product into the reaction mixture can promote nucleation and growth, leading to a higher yield. These seeds act as templates and help initiate the formation of the desired material.
5. Additives and surfactants: Incorporating suitable additives or surfactants can modify the reaction kinetics, stabilize intermediates, or control crystal growth, resulting in improved yields. These additives can also prevent agglomeration or unwanted side reactions.
6. Reaction vessel design: The choice of the reaction vessel and its design can influence the yield. Factors such as the material of the vessel, its geometry, and the presence of baffles or stirring mechanisms can impact the mass transfer and heat transfer during the synthesis process, thereby affecting the yield.
7. Post-synthesis treatments: Implementing post-synthesis treatments such as annealing, washing, filtration, or purification steps can help remove impurities and by-products, leading to a higher yield of the desired product.
8. Characterization and feedback: Thoroughly characterizing the synthesized products and analyzing the reaction by-products can provide valuable insights into the synthesis process. This feedback can be used to optimize the reaction conditions and adjust the synthesis parameters to improve the yield in subsequent experiments.
It's important to note that the specific strategies for improving yield may vary depending on the material being synthesized and the experimental setup.
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Sumudu Transform:
The Sumudu transform is a generalized version of the Laplace and Fourier transforms. It has been used in diverse fields such as signal processing, image analysis, and mathematical biology. In recent years, the Sumudu transform has been applied to study the fractal properties of different systems. The fractal dimension is a measure of the complexity and self-similarity of fractal sets. The Sumudu transform can be used to calculate the fractal dimension of different objects and systems. The basic idea is to use the scaling properties of the Sumudu transform to obtain a relation between the fractal dimension and the scaling exponent of the Sumudu transform. This relation can then be used to calculate the fractal dimension of different systems. For example, the Sumudu transform has been used to study the fractal dimension of fractional Brownian motion, which is a self-similar stochastic process that is often used as a model for natural phenomena such as turbulence. The fractal dimension of fractional Brownian motion can be obtained by analyzing the scaling properties of its Sumudu transform. In general, the Sumudu transform can be used to study the fractal properties of different systems by providing a new way to analyze their scaling properties.
Caputo fractional derivatives:
Caputo fractional derivatives are a type of fractional derivative that take into account the initial conditions of a system. They are often used in modeling complex systems with anomalous diffusion, such as in fractals or porous media. In these systems, the fractal dimension plays a key role in determining the behavior of the system over time. The fractal dimension describes how the system fills space, and can be thought of as a measure of how complex and irregular the system is. When modeling these systems using Caputo fractional derivatives, the fractal dimension can be incorporated into the derivative itself, allowing for a more realistic and accurate representation of the system's behavior. This is done by replacing the usual order of differentiation with a fractional order that depends on the fractal dimension.
Fractal nonlocal derivatives:
Fractal nonlocal derivatives in fractal dimension refer to a mathematical concept which uses fractal geometry to define a nonlocal derivative operator. This operator is used to describe the behavior of a function on a fractal set, where traditional calculus may not apply because the fractal set has a non-integer dimension. The idea behind fractal nonlocal derivatives is that the derivative of a function at a point on a fractal set is not just dependent on nearby points, but also on the global behavior of the function on the fractal set. This concept is important for understanding the behavior of complex systems that exhibit self-similarity and can be modeled using fractal geometry. The use of fractal nonlocal derivatives has applications in fields such as physics, finance, and biology, where the behavior of systems on fractal sets is of interest. It is also an active area of research in mathematics, as it allows for the development of new tools to study and understand the behavior of functions on fractal sets.
Fractal differential equations:
Fractal differential equations are an important tool in studying fractals. These equations are formulated in terms of fractional calculus, an extension of classical calculus that deals with non-integer powers of differentiation and integration. Fractal differential equations are used to model physical, biological, and engineering systems that exhibit fractal behavior. The term "fractal dimension" refers to the concept of measuring the complexity of a fractal object. It is a non-integer dimension, typically expressed as a real number between 1 and 2 for most fractals. Fractal differential equations can be formulated in terms of this dimension, allowing researchers to study the behavior of fractals in a more systematic way. One example of a fractal differential equation is the so-called fractal heat equation. This equation describes how heat diffuses through a fractal medium, such as a fractal network of blood vessels or airways. Another example is the fractal wave equation, which describes the propagation of waves (such as light or sound) through a fractal medium. Fractal differential equations have many applications in science and engineering. They have been used to model the behavior of porous materials, the electrical properties of fractal networks, and the dynamics of fluid flow through fractal geometries, among other things. In general, fractal differential equations provide a unique and powerful tool for understanding the complex behavior of fractal systems.
Fractional stochastic systems:
Fractional stochastic systems in fractal dimension are systems that exhibit both fractal geometry and randomness through the use of fractional calculus. Fractional calculus deals with non-integer orders of differentiation and integration, which enables modeling of phenomena that exhibit anomalous diffusion and memory effects. Fractal geometry pertains to objects that are self-similar at different scales, and characterized by a fractal dimension, which is a non-integer number between its topological and metric dimension. Examples of fractional stochastic systems in fractal dimension could include the modeling of rainfall patterns, which exhibit fractal properties due to the self-similarity of the precipitation clusters, and can also be characterized as random processes. Another example is financial market modeling, which can be approached through fractional Brownian motion, a fractional diffusion process that can capture long-term dependence and volatility clustering of stock price time series. The study of fractional stochastic systems in fractal dimension is an interdisciplinary field that combines mathematics, physics, and engineering, among others. It has diverse applications in various fields, such as signal processing, medical imaging, geophysics, and materials science, to name a few.
Fractal Picard iteration: Fractal Picard iteration is a mathematical method used to find the fixed points of a self-similar mapping or contraction mapping. It involves repeatedly applying the mapping to an initial guess while keeping track of the intermediate results. The resulting sequence of iterates usually converges to the fixed point, which is the point that maps to itself under the mapping. This method is especially useful for analyzing the behavior of fractals, which are objects that exhibit self-similarity at different scales. Fractal Picard iteration can be used to compute the attractors of fractal functions or to generate fractal patterns. The procedure involves dividing the domain into smaller subdomains that are related by contractions. Each subdomain is then mapped to a smaller subset of the domain, which is then recursively subdivided and mapped again. The process is repeated several times until a self-similar pattern emerges. Fractal Picard iteration is a powerful tool in mathematics, computer science, and physics, among other fields. It has many applications, including image compression, data analysis, and the modeling of complex systems such as turbulence and chaos.
Fractional differential equations:
Fractional differential equations in fractal dimension are mathematical models that describe the behavior of systems with fractal geometry using fractional calculus. In these equations, the order of the derivative is non-integer, and thus they are a powerful tool for modeling phenomena that exhibit complex, non-linear behavior. Fractal geometry is characterized by structures that exhibit self-similarity at different scales. Fractional differential equations in fractal dimension allow us to model complex systems that exhibit this self-similarity, and to study their behavior over different scales. Such equations have applications in physics, biology, finance, and engineering. They are used, for example, in modeling the behavior of porous materials, in predicting the spread of infectious diseases, in predicting the behavior of financial markets, and in modeling the conduction of heat in materials.
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Yes, there are various resources available that provide more details on fractal analysis. Here are a few recommended materials to explore fractal analysis further:
  1. Books:"Fractals and Chaos: An Illustrated Course" by Paul S. Addison "Fractal Geometry: Mathematical Foundations and Applications" by Kenneth Falconer "The Fractal Geometry of Nature" by Benoit B. Mandelbrot
  2. Research Papers:"Fractal Analysis: Definition, Quantification, and Interpretation" by Weierstrass Institute for Applied Analysis and Stochastics (WIAS) "Fractal Analysis: A Brief Overview" by A. Krzywicki and B. Trzeciak
  3. Online Courses:Coursera offers courses on fractal analysis, such as "Fractals and Scaling" and "Fractals and Dynamical Systems in MATLAB." edX provides courses like "Introduction to Fractals and Fractional Calculus" and "Fractals and Scaling In Finance."
  4. Scholarly Journals:"Fractals: Complexity, and Chaos in the Natural and Social Sciences" is a journal dedicated to fractal analysis and related topics. "Chaos, Solitons & Fractals" is another journal that covers various aspects of fractal analysis.
These resources should provide you with a comprehensive understanding of fractal analysis, including its principles, techniques, and applications.
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Advise, please, all that you know of scientific works (articles, dissertations) about materials printed on a 3D printer for stomatology. Of particular interest are articles where their composition is studied and such materials are compared with other materials. Thank you!
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I think that this article answers very well to Your question, by considering different materials for 3D printing in dentistry (together with their limitations):
Another interesting literature review:
Best regards,
AP
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Advise, please, all that you know of scientific works (articles, dissertations) about materials printed on a 3D printer for stomatology. Of particular interest are articles where their composition is studied and such materials are compared with other materials. Thank you!
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I think that this article answers very well to Your question, by considering different materials for 3D printing in dentistry (together with their limitations):
Best regards,
AP
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How many of the citation has in the paper of Progress in Materials Science 52(2007) 1091-1173?
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The paper is already in your profile:
Fabrication, properties and application of porous metals with directional pores
And as you can see the number of citations is 477 (at 27th of May 2023)
I would remove this link and add the pdf file (see enclosed file) in the link already available.
Best regards.
PS. Unfortunately the RG engine is not that sophisticated that it will recognize papers and add it to the proper info already uploaded/available. When you add a paper you need to add all the details (the proper publishing date, DOI, title paper, title journal, issue nr., page number etc.) yourself.
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Recommend dissertations that describe material selection techniques using life cycle assessment, target product quality profile, quality by design.
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Developments in Bioengineering and Materials Engineering have in common the processes of physical chemistry. I am developing a method strictly based on these processes and more precisely on the effects of polarization, entropy and internal energy that determine viscosity and redox energetic processes at interfaces. I use it to predict and forecast the lifetime of materials and relate it to their manufacture. I believe that in many areas of biology and medicine, pharmacology and traumatology, radiation treatment and surgical tools, research on the mechanisms that determine the properties of materials will contribute to progress. I propose an online training course giving access to a synthesis book, several unpublished publications and training modules in the form of videos.
If you are concerned, let me know, I will keep you informed of its opening in June 2023 and of the conditions of registration.
Kind regards, good luck.
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Can someone provide or give me an example how the VASP WAVEDER file looks like?
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The VASP WAVEDER file is an output file generated by the Vienna Ab initio Simulation Package (VASP), a computer program for simulating solid-state quantum mechanical properties. The WAVEDER file contains information about the electronic structure of a system being simulated, including the wave functions of the electrons in the system. This information can be used to calculate various properties of the system, such as its band structure and density of states.
The WAVEDER file is created during the calculation of electronic wave functions in VASP, and it contains a grid of points in space where the wave function is calculated. Each point on the grid corresponds to a specific atomic position in the crystal structure being simulated. The file also contains information about the energy levels of the electrons in the system, as well as their occupation numbers.
The WAVEDER file can be visualized using various software tools, such as VMD (Visual Molecular Dynamics) or XCrySDen, to explore the electronic structure of the simulated system. It is an important output file in electronic structure calculations and is often used in conjunction with other VASP output files to analyze the results of simulations.
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This year in July, I will finish my master degree in majoring of Physics of renewable enrgy sources and sustainable environment. I published 20 articles in Scopus indexed journals with quality of Q1 and Q2 quartile in simulation of solar cells field as first and corresponding author. I want to continue my study in abroad. I am seeking good PhD postions from European countries. I attached my CV to this discussion. If you have PhD position in your instuition or laboratory or you know good PhD position, please inform me. I am trying to find PhD from official websites of instutions and laboratory as well as databases.
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Look at the Ph.D. positions here: They update every day. Goodluck
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Specifically interested in purine derivative as a cation of ionic liquid.
Any relevant reading suggestions are highly appreciated. Thanks.
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Yes, there are several purine-based ionic liquids that have been described in the scientific literature.
Examples of purine-based ionic liquids include 1-butyl-3-methylimidazolium adenosine monophosphate ([BMIM][AMP]), which was first synthesized and characterized in 2011 (reference: "Synthesis and characterization of a new purine-based ionic liquid: 1-butyl-3-methylimidazolium adenosine monophosphate" by L. Zhao et al., in Tetrahedron Letters, vol. 52, p. 1130-1133, 2011).
Other examples of purine-based ionic liquids include 1-butyl-3-methylimidazolium guanosine ([BMIM][GMP]) (reference: "Synthesis and characterization of a novel purine-based ionic liquid: 1-butyl-3 -methylimidazolium guanosine" by L. Zhao et al., in Journal of Molecular Liquids, vol. 170, p. 63-66, 2012) and 1-allyl-3-methylimidazolium hypoxanthine ([AMIM][Hpx]) (reference : "Synthesis and Characterization of a New Purine-Based Ionic Liquid: 1-Allyl-3-methylimidazolium Hypoxanthine" by L. Zhao et al., in Chemical Research in Chinese Universities, vol. 32, p. 157-161, 2016) .
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I intend to perform mechanical tensile test for my polymer nanocomposites. Does there exists any ASTM standard to follow? Can I also know the dimensions of the specimen to be produced? Lastly, I intend to create a mould for the dog-bone shape. Can we get files online to create the dog-bone mould using 3D printer?
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Yes, there are several ASTM standards available for performing mechanical tensile tests on polymer nanocomposites. Some of the commonly used standards are:
  1. ASTM D638 - Standard Test Method for Tensile Properties of Plastics
  2. ASTM D3039 - Standard Test Method for Tensile Properties of Polymer Matrix Composite Materials
  3. ASTM D882 - Standard Test Method for Tensile Properties of Thin Plastic Sheeting
The dimensions of the specimen depend on the specific ASTM standard chosen for the test. For example, ASTM D638 specifies the dimensions for Type I, II and III specimens. Similarly, ASTM D3039 and ASTM D882 specify the dimensions for different types of specimens.
Regarding the creation of a dog-bone mold using a 3D printer, there are several online resources available that provide files for 3D printing dog-bone molds. Some popular online resources include Thingiverse, GrabCAD, and MyMiniFactory. However, it is important to ensure that the dimensions of the mold are as per the ASTM standards to obtain accurate results.
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Currently reading a paper about silicone rubber/filler material composite. The paper says the PHR of the prepared composite is 5. Later, the paper explains that composite having the PHR value of 5 is also having the value of 5wt% filler material. Is it possible for PHR and wt% to have a same numerical value in a single composite like this?
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PHR is parts per hundred RESIN. If you add 5% of component B in 100 parts of resin you will get 105 parts of mixture. So 5% of 105 is 5,25. So, mathemacally it is different. But the difference is not so high and some people simply use as the same value when the PHR is low. As lower is the phr as lower is the difference in PHR and percent.
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ODF and Pole figure of Al 7075 after CGP process?ODF and Pole figure of Al 7075 after CGP process???
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Dear professors and Experts,
According to recent research and articles, it seems that materials science and engineering is going to have a critical role of the future of science and even engineering. As you all know it's a vast field of research. I would like to have your opinions in this regard. What will be the next of materials science? Which branches will do well and is critical than others?
Please let me find your awesome answers.
Best regards
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Hello,
I believe that science is moving from continuum mechanics to particle mechanics. Here, depending on the size of the particles, I expect major breakthroughs across the whole range of particle sizes. Up to now, even particle mechanics in the micro to centimeter range is mostly modeled by continuum mechanics. Of course, with respect to the rapid development of DEM methods. This will allow the modelling of particles with respect to their sizes and the digitalization of the field. I wish you a lot of success in finding new properties of particles and their collectives.
Prof. Dr. Jiří Zegzulka, TU Ostrava
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How and on what sites is it right to search for scientific information? For example, I want to find information about the mechanical properties of a particular material. I want it to look like a table and there must be information about the modulus of elasticity.
How and where to find it? What life hacks do you know about finding scientific information?
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Vadym Chernobrovchenko I've found https://www.freefullpdf.com/ to be really useful in avoiding paywalls which are prevalent in scientific literature. Google Scholar is very useful too as are any publications be revered bodies such as NIST/NBS. I also look for conference proceedings and similar as these often point to the main players and to good review articles. For bboks I use https://www.abebooks.com/ Good luck with your (re) search.
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Hello dear researchers.
Please, how do I know that I have done a good optimization of the structure (I use abinit), should I see something in the output file or just compare the cell parameters with the experimental values?
Thank you in advance.
Sincerely.
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Hello,
There are some important tutoriel in the website of Abinit, see this link:
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I am trying to order a doped sputtering target of Indium Antimonide (InSb) and would like to dope it with Tellurium (Te). The desired carrier number density is about 5x1018/cm3. How to convert this to wt%? As I need to specify how much wt% of Te I need to add in InSb.
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The atomic mass of Te is 127.6 u, so you need 5x127.6x1018 u Te/cm3 assuming every Te atom creates a carrier (if not, multiply by a corresponding factor). This corresponds to 1.06x10-3g Te/cm3. The density of InSb is 5.75g/cm3. Now, technically you would have to sum up atom numbers and divide by the overall count, but the difference is negligible when we have orders of magnitude in difference as in this case. So you can approximate by 1.06x10-3/5.75=1.8x10-4 which equals 0,018%.
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I admitted as an undergraduate to multiple universities in Arizona and Colorado! I have been actively looking for admission to the university to continuously prepare me as an investigator/innovation scientist in mineral exploration by building my foundational knowledge in metallurgy, chemistry, control systems engineering, geochemistry, geophysics, etc. These might be included in my coursework. My focus may be on "control system engineering" compared to "geoscience," as I want to spend my effort investigating sensor innovation using metallurgy, geophysics, chemistry, etc. for mineral exploration. Precisely, investigative research will be on creating "detection technology for purposing of Mining exploration and extraction" So, I'm confused with two queries: 1. Which university would be the best option based on my research interests? 2. Which major and region for internship/ real time research job corresponds to what I'm actually looking for?
Hope you already understand I’ve applied many universities with getting rejection that didn’t also find exact research team yet I’m looking. Thank you so much.
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Dear Saifur Rahman Khan and Al,
lI wish you Happy New Year: success in your spiritual achievement, good health and prosperity for it!
I found the next on the facbook (https://www.facebook.com/USGSVolcanoes):
'A volcanologist is a person who studies volcanoes, but there are many different specialties within the field of volcanology. Which interests you and what steps should you take to achieve your goal? Find out more in #VolcanoWatch.
Earthquakes are one primary tool used to study volcanoes. A volcano seismologist studies the earthquakes that are generated as magma moves through Earth’s crust.
A volcano geodesist studies the deformation, or change in shape, of a volcano caused by the movement of magma and gases beneath the surface. Many features of volcanoes can be studied from space, as well, using satellite sensors. Tools like these provide clues about the state of the volcano.
Geologists and geochemists study the composition of lavas and gases to understand the source and style of the eruption. Measuring gas emissions is especially important, as the vog (volcanic air pollution) caused by toxic volcanic gases can contribute to breathing problems, acid rain, and agricultural problems downwind, especially during long-lived eruptions.
If you are interested in becoming a volcanologist, you’ll need to work toward a bachelor’s degree, preferably in a STEM field (Science, Technology, Engineering, and Math). Volcanologists frequently pursue degrees in geology, chemistry, physics, and/or mathematics, but that is not always the case. Oceanography, computer science, engineering, environmental science are all potential pathways, and the list goes on. Explore different fields to find what interests you most.
After achieving a bachelor’s degree, consider options for advanced degrees like a Masters or Doctorate. Many advanced degree programs in the sciences are funded, meaning tuition may be waived, and you might get a stipend for doing the work. Basically, you get paid instead of having to pay for school, and you gain valuable work experience at the same time.
You might consider working for the USGS or other agencies and companies. You have seen many photos of HVO scientists working during the eruptions of Mauna Loa and Kīlauea. The National Park Service also offers a variety of positions for people with either bachelor’s or advanced degrees, such as park geologists, archaeologists, botanists, guides, interpretive rangers, and law enforcement rangers. Science writing and journalism are also excellent ways to explore the excitement of volcanology, natural disasters, and cutting-edge science, while encouraging those passions in others. Similarly, eco- and geo-tourism are great ways to get close to the action and work outdoors, while also meeting, educating, and inspiring people from all over the world. Careers in emergency management will have you helping people stay informed during crises.
Check out usajobs.gov for positions within the federal government. There is even a special section for students and recent grads.
Volcano Activity Updates
#MaunaLoa is not erupting. Webcam imagery shows weak, residual incandescence intermittently in the inactive Northeast Rift Zone fissure 3 lava flow at night. Seismicity remains low and ground deformation rates have decreased. Sulfur dioxide (SO2) emission rates are at background levels. For Mauna Loa monitoring data, see: https://www.usgs.gov/volcanoes/mauna-loa/monitoring-data.
#Kilauea is not erupting. Lava supply to the Halemaʻumaʻu lava lake in Hawai‘i Volcanoes National Park ceased on December 9. Sulfur dioxide emission rates have decreased to near pre-eruption background levels and were last measured at approximately 200 tonnes per day (t/d) on December 14. Seismicity is elevated but stable, with few earthquakes. Over the past week, summit tiltmeters recorded several deflation-inflation (DI) events. For Kīlauea monitoring data, see https://www.usgs.gov/.../past-week-monitoring-data-kilauea.
There were three earthquakes with 3 or more felt reports in the Hawaiian Islands during the past week: a M3.3 earthquake 14 km (8 mi) S of Fern Forest at 7 km (4 mi) depth on Dec. 27 at 4:33 a.m. HST, a M3.4 earthquake 7 km (4 mi) WSW of Volcano at 2 km (1 mi) depth on Dec. 24 at 8:31 p.m. HST, and a M2.5 earthquake 1 km (0 mi) S of Mountain View at 11 km (7 mi) depth on Dec. 24 at 9:57 a.m. HST.
In the photo, an HVO technician adjusts a volcanic gas analysis instrument that was specifically designed for this Unoccupied Aircraft System (UAS) unit, which carries three one-liter analysis bags. The instrument transmits gas concentration information in real-time during the flight at Kīlauea summit. USGS has special use permits from the National Park Service to conduct official UAS missions as part of HVO's mission to monitor active volcanoes in Hawaii, assess their hazards, issue warnings, and advance scientific understanding to reduce impacts of volcanic eruptions. Launching, landing, or operating an unoccupied aircraft from or on lands and waters administered by the National Park Service within the boundaries of Hawai‘i Volcanoes National Park is prohibited under 36 CFR § 1.5 - Closures and public use limits.
USGS image taken January 14, 2022 by M. Warren.
#USGS #HVO #HawaiianVolcanoObservatory'
Maybe it can help you!
Regards,
Laszlo
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We are going to prepare jute fibre reinforced composite .....can any one suggest simple techniques?
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Some common techniques for preparing biodegradable composites include:
  1. Hand lay-up: Hand lay-up is a simple and cost-effective technique for preparing biodegradable composites. It involves manually laying layers of natural fibers and polymer matrix onto a mold and applying pressure to consolidate the layers. This technique is suitable for preparing small-scale prototypes or samples for research and development purposes.
  2. Resin transfer molding (RTM): RTM is a technique that involves injecting a resin into a closed mold containing natural fibers. The resin is cured under heat and pressure to form the composite. RTM is a relatively simple and efficient technique for preparing biodegradable composites and is suitable for high-volume production of small to medium-sized parts.
  3. Compression molding: Compression molding is a technique that involves placing natural fibers and polymer matrix into a heated mold and applying pressure to consolidate the layers. The composite is then cooled and removed from the mold. Compression molding is a simple and efficient technique for preparing biodegradable composites and is suitable for high-volume production of small to medium-sized parts.
  4. Extrusion: Extrusion is a technique that involves melting a polymer and extruding it through a die to form a continuous shape, such as a sheet or tube. Natural fibers can be added to the polymer before or during the extrusion process to prepare a biodegradable composite. Extrusion is a simple and efficient technique for preparing biodegradable composites and is suitable for high-volume production of continuous shapes.
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Hello dear researchers
I am beginner in Abinit software, I made a simulation of piezoelectric properties and I got its two errors. Please if you have any idea how I can solve them please.
-----------------------------------------------------------------------------
ddb_piezo : WARNING -
Acoustic sum rule violation met : the eigenvalues of accoustic mode
are too large at Gamma point
Increase cutoff energy or k-points sampling.
The three eigenvalues are: 2.589265E-05 2.380597E-05 2.589265E-05
ddb_piezo : WARNING -
Unstable eigenvalue detected in force constant matrix at Gamma point
The system under calculation is physically unstable.
-----------------------------------------------------------------------------
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This looks like you haven't done a good geometry optimisation for your structure yet. You need to make sure the forces and stresses are "zero" to a good tolerance.
Phonon calculation also need a good cut-off energy, density grid and k-point sampling, but the phonon calculations are time-consuming so doing the convergence the obvious way is computationally expensive. A good proxy property is the stress on the simulated cell, so I recommend that you do the convergence tests for single energy calculation of a fixed cell, and use the cell stress convergence to determine the cut-off energy etc.
Hope that helps,
Phil Hasnip
(CASTEP Developer)
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I have synthesized QDs without ligands and studied their properties, but at some temperature it is not thermally stable. I want to make it stable.
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I am also interested in what What method did you use to make QDs without ligand.
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Hello dear researchers
I am confused, I calculated by DFT the dielectric tensor as a function of frequency for BaTiO3 and found a value of the dielectric constant which is 6.5, while in the experimental studies they studied this constant as a function of temperature and they found values in the order of 6000.
My question is: is there a difference between the theoretical and experimental dielectric constant? Is it normal to find such values or have I made mistakes in the DFT calculation ???
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Dear
Hamza Elaamri
Dielectric could be calculated from, UV, DFT, LCR meter.
Its just a polarization of + and - ions.
For Experimental ( 4 types of polarization occurs, depends on sample shape and thickness),
In Case DFT you may calculate hyperpolarizability (first order or second order).
Hope fully do your work.
Don't confuse by comparing DFT and Experiment data.
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Can anyone recommend materials science journals which support option to publish papers with embedded 3D interactive plots, please?
Thank you in advance!
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Dear Dr. Khan,
Thanks a lot for your answer, you really helped me!
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If an organic molecular emitter shows multiple photoluminescence bands, what tools and techniques can one use to confirm the triplet-triplet annihilation (TTA) band?
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TTA emission will have a quadratic dependence on incident light intensity, where other (1 photon) types of emission will have a linear dependence.
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Hello dear researchers.
I would like to know how to determine the number of bands of a compound ????
Thanks in advance.
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Thank you sir Muhammad Wisal . I will read it.
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Data augmentation techniques drastically improved AI models while dealing with images and text, however, it is not so obvious how to translate these approaches to chemistry and materials science. What methods do you know and how legal do you think they are?
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When I was looking into data augmentation techniques, I came across SMILES enumeration for molecules.
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I'm getting repetitively negative open circuit potentials(OCP) vs. Ag/AgCl reference electrode for some electrodes during the OCP vs. time measurements using an electrochemical workstation. What's the interpretation of a negative open circuit potential? Moreover, I also have noticed that it got more negative on illumination. What's the reason behind it? Are there some references? Please help.
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Dear Dr. Ayan Sarkar ,
as I said in a similar question, long-term change of corrosion potential (open-circuit potential) reflects a change in a corrosion system because the change in corrosion potential depends on the change in one or both of the anodic and cathodic reactions. For example, an increase in corrosion potential can be attributed to a decrease in the anodic reaction with the growth of a passive film or the increase in the cathodic reaction with an increase in dissolved oxygen. A decrease in corrosion potential can be attributed to an increase in the anodic reaction or a decrease in the cathodic reaction. The monitoring of corrosion potential is therefore often carried out (ISO 16429, 2004; JIS T 6002). For the test solution, saline, phosphate buffer saline, Ringer solution, culture medium, serum and artificial saliva are typically used. The corrosion potential of the specimen can be monitored against a reference electrode using an electrometer with high input impedance (1011 Ω ~ 1014 Ω) or a potentiostat.
For more details, please see the source: Monitoring of corrosion potential by S. Hiromoto, in Metals for Biomedical devices, 2010.
The most widely used electrochemical method of determining the corrosion rate is the Stern-Geary method which allows to evaluate the corrosion current (i corr), an essential parameter from which to derive the corrosion rate of the material in that particular environment.
My best regards, Pierluigi Traverso.
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Dear colleagues,
I just receive an email from [email protected] as follows. Is it reliable? Anyone gets the same email?
......
I am delighted to inform you that your name has been nominated for Fellow of Vebleo by the committee members for your notable contribution in the field of materials science research including graphene & 2D materials, biomaterials & devices, functional, composite, polymer, energy- and nano science, and technology. ........
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Don't know
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I synthesized a molecule. I want to know what are the self-assembled structures possible for it through hydrogen bonding.
If possible, please suggest me some free software available (installation-based or online)
Any relevant suggestions are highly appreciated. Thanks.
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Using GROMACS to perform molecular dynamics simulation is a very good choice. GROMACS is quite fast, flexible and meantime freely available.
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Dear researchers,
My research area is related to the development of metallic composites. I am switching to sensor development. Basically, I will work on the development of advanced materials for sensor applications. I need your guidance, suggestions, and ideas. I am also looking for collaboration in this area.
Looking for your valuable replies.
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We don't have any sensor development lab right now.
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I am quite confused. I know that parallel planes do have the same Miller indices. However, as you can see from the attached XRD pattern, there is (003) family of planes having different Miller indices. Why so? What actually happening here
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you are right, all these peaks arise from parallel planes.
The 003 planes are paralell to the 006 planes, and paralled to the 009 planes etc, but parallel to the 002 and the 001 planes as well.
However their interplanar distances are different und thus the diffraction peaks show up at different angles
Alltogethers all these planes are multiple order planes of the 001 plane.
Please remind the Bragg law:
n*lambda= 2*d*sin(theta)
You may rewrite this equation as:
lambda= 2*d/n * sin(theta)
one also has for any d(h,k,l)/n = d(nh,nk,nl)
You may check the validity of this equation for all crystal systems.
The formulas for dhkl are for example summarized in the attachment, taken from the Klug&Alexander book on 'X-Ray Diffraction Procedures'...
Ggod luck and
best regards
G.M.
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  • I am preparing to submit a manuscript in field of materials science. Is there a new rapid peer-reviewed, open access journal of materials science and geometry?
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Many thanks for your feedback. I know that there are various journals in field of Material Science. I note you that Scientific Reports, or Nature Communications, seems to me a class journal, and much selective one.
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Are there any problems in Dental Science especially in the field of Dental Composites and Nanocomposites or Dental materials in general that a Mechanical Engineer or Material Science researcher can solve or research upon ?
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As Dental practice requires a large inventory, all materials, instruments and equipments can be innovated, improved and tested using principles of Mechanical engineering and material science researchers. The discussion about new restorative material is visible in this group. However we should also think of newer materials for root canals which can match ideal requisites as well as are easy to manipulate. 3D imaging, impressions, printing, milling methods, its properties, stress distribution during function, longevity, fatigue etc can be done. There is whole world of possibilities with Finite Element Analysis.
Moreover designing new instruments with minimal likelihood of discomfort to patients and can help in best manoeuvring the oral tissues as well as materials being used in oral cavity. New designs of tongue, cheek and lip retractors which enable holding of suction tips as well as help in keeping mouth open and stabilising the head. So new retractors for use during soft tissue laser procedures. New materials which can be quickly disinfected/ sterilised? New equipments like design of dental chair lights for better visibility. Lights can be integrated in instruments/ retractors for better visibility.
The list is endless with out of box thinking for dental chairs design, operatory design, placement of operating tray near patient's mouth.
We may even design new autoclaves with specific modifications for sensitive dental instruments.
We can turn our directions into having environment friendly dental materials and consumables. The disposables used in dentistry are largely made of plastics and non recyclable materials as on now. There is a need to think about environment friendly alternates etc.
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I have substituted cerium metal ions (Ce3+) inside HA crystal lattice. How can I measure change in lattice parameters of HA unit cells after cerium ion substitution? Normally, we use . 1/d2 = (4/3){(h2 + hk + k2)/a2} + (l2/c2) equation to calculate a and c lattice parameters. In this equation, (hkl) and d values are required to calculate a and c values. There are several signature peaks of HA like (002), (210), (211), (112), (300), (202), (310), (222), (213) and (004). Each peak has different hkl and d values. 
How can I calculate d value precisely for specific peak?
Should I calculate a and c values for all signatured peaks of HA.
It would be nice, if you guide me about it.
Thanks 
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rietveld refinement
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From the output file of the refinement, you will get the FWHM and 2theta, as shown in the following attachment. Then using Excel, you can apply the Scherrer formula to get Dp. Use the lamda as the x-rya wavelength
Regards
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I would like to know if "IOP Conference Series: Materials Science and Engineering" is indexed in Scopus database or not ?
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Dear Ali Khalfallah ,
For the info you can check https://www.scopus.com and download the latest Scopus source list.
Best regards,
Prof. D.G. Zisopol
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Dear all
Hope you are doing well!
What are the best books in Materials Science and Engineering (Basics and Advanced)? Moreover, what are the best skills (or materials topic related) that materials scientists have to develop and to acquire?
Thanks in advance
^_^
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Dear all, following a list of interesting books. My Regards
- Fundamentals of Materials Science and Engineering: An Integrated Approach, William D. Callister, David G. Rethwisch, 5th Edt (2015).
- Materials Science and Engineering: An Introduction, 10e WileyPLUS NextGen Card with Loose-Leaf Print Companion Set, Callister Jr., William D., Rethwisch, David G. 10th Edt (2018).
- The Science and Engineering of Materials, Donald R. Askeland, Wendelin J. Wright. 7th Edt (2014).
- Materials Science and Engineering: A First Course, V. Raghavan, (2004).
- Foundations of Materials Science and Engineering, Willaim Smith, Javed Hashemi, 6th Edt (2019).
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Dear Researchers :
I have this question and I have an hypothesis:
Why Natural HDPE, when extruded at temperatures about 100 °C (around) it has a white (but pale white), and then when the polymer cools down it color turns between white an yellow.
I understand that this phenomenon it is a general case of all LLDPE, LDPE and HDPE , and in all fabrication processes : Extrusion, injection, molding, pressing, etc.
So this is fundamentally, a chemical characteristic of the material ...
It has to do with a change in the Oxygen concentration in the material ?
Thank you all in advance,
Best Regards !
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Dear Franklin Uriel Parás Hernández, both degradation and crystallization are behind the change in color aspect. My Regards
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I have done the milling process for an Alumina sample using zirconia ball. However from EDX and XRD analysis it is showing very high contamination of Zirconia element. Does anyone have suggestions on how to remove/separate zirconia element from the milled sample?
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Since alumina is harder than zirconia contamination by zirconia is unavoidable.You have to change milling media.
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in materials science this word has a negative meaning, "the inclusion of sulfur in steel". but how to describe a composite, an alloy, where is the "inclusion" of intermetallic in the matrix? Where "inclusions" are positive meaning.
Maybe, "particles"??
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Have a good day.
In my opinion, "Inclusion" is a good term.
This term does not carry any negative or positive meaning.
The inclusion may be more rigid than the matrix, or vice versa.
"Inclusion" has many synonyms: particle, filler, etc.
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I have tried using many etchants but didn't succeed.
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May be it can help you
*Heiji Watanabe and Takuji Hosoi, Fundamental Aspects of Silicon Carbide Oxidation, chapitre 9, Physics and Technology of Silicon Carbide Devices,2013ISBN 978-953-51-0917-4
* M. Kayambaki, K. Tsagaraki, V. Cimalla, K. Zekentes, and R. Yakimova , crystal Quality Evaluation by Electrochemical Preferential Etching of p-Type SiC Crystals journal of The Electrochemical Society, 147 (7) 2744-2748 (2000) S0013-4651(99)12-022-6
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After CNT, 2D material, perovskites and Metal-organic framework and their applications, what is going to be the next big trend in the field of material science research?
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Dear Prashant Bisht, I think the revolutionary uprise of borophene will supress carbon based materials, i.e., CNTs, graphene and its derivatives. My Regards
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Hello Everyone,
In many materials we can observe linear band crossing even above or below the fermi level. So what is the importance of having DIrac points somewhat away from fermi level (lets say around 2eV) ?
Can any crossing of bands which is linear leads to a DIrac point ?
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The Fermi level is the energy characteristic of the statistics
and separating occupied states of the valence band from the conduction band at T=0 Kelvin. It controls the occupation of any energy state by a given particle: an electron or a hole (fermion particles)in semiconductors. The position of the Fermi level depends on the number of free electrons holes, the effective masses of electrons and holes, and temperature.The Fermi level in an intrinsic semiconductor at the middle of the energy bandgap at T=0 Kelvin while the Fermi level has to move away from the midgap position in an extrinsic semiconductor.
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Hi all,
I am in need of the physical and thermal properties of food grade silicon / BPA free silicone.
I am doing a comparative study on the design of mats used in the microwave ovens and other general thermal applications. This involves the iterations in the design and the materials grades.
I have selected few designs from the available sources. The design involves the pattern of the ribs that helps in heat dissipation.
I am struggling to get the material properties for the food grade silicone or BPA free silicone. The properties helps us to conduct the thermal analysis for the mat.
It will be highly helpful if you can help me in getting the properties of the food grade silicone or BPA free silicone.
Below links are for the design references for the product for which I am supposed to make the comparative thermal analysis..
Edits made :
Silicon is replaced with Silicone.
Tag word Silicon is removed.
Thanks,
Prabhu
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Thank you for the useful background. So it wasn't silicon, or silica but rather silicone... A little work on Google and RG will help you. In 2 minutes I have found the general descriptions: https://lifewithoutplastic.com/silicone/
and something on thermal properties (from poorly conductive to conductive). See attached. Fermi estimates can easily be found by Googling the appropriate property (e.g. 'conductivity') followed by the word 'silicone'. Good luck with your research.
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How can I figure out amorphous region, crystalline region and total intensity?
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Sumit Dubal Thanks for the appreciation. The barrier between placing materials as amorphous or crystalline is very soft. It depends on the nature of samples. We can't impose a number for one or the other. Thanks
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I discovered two distinct phenomena when cracks begin to form at α and β phases in titanium alloys. How does this difference mechanism come about?
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Dear Hasfi,
The reasons for the initiation of cracks are related accumulated internal stresses between the α and β phases in titanium alloys. These external stresses in the process of operation tend to balance. Cracks can be observed in both solid particles and softer particles of the structure. To avoid this negative effect, normalization is performed to a certain extent or the chemical composition of the spawn is changed in order to reduce external stresses.
With respect
Emil Yankov