LMS Settings
Functional Material Simulations
Since the discovery of graphene, extensive research has been done in the low dimensional (1D, 2D) materials due to the remarkable chemical, mechanical and electronic properties of their bulk counterpart. We use state–of–the–art computational techniques, including first principles calculations along with a non-equilibrium Green functional approach to explore the potential of low dimensional materials for various applications such as thermoelectric material (waste heat harvesting), sensing platforms for gas pollutants and biomolecules, electrode material for battery, catalysis applications. In addition, within the mathematical framework of optimal control theory, we tailor the external laser pulses to control molecular processes like selective vibrational excitations and dissociation of unimolecular reactions.
Exposure to cutting-edge computational tools and techniques that can predict the structures and functions of proteins and small molecules and evaluate their potential as drug candidates.
An opportunity to conduct original research that contributes to molecular modeling and drug design and develop the skills and knowledge needed to pursue a career in this field.
Functional material simulations refer to the use of computer modeling and simulation techniques to study the properties and behaviors of functional materials. These materials are substances that have specific functions or properties that make them useful in various applications, such as electronics, energy storage, and structural materials.
Functional material simulations allow researchers and engineers to predict and understand the behavior of these materials under various conditions, such as temperature, pressure, and applied fields. This can help in the design and optimization of materials for specific applications, as well as in the development of new materials with improved properties.
There are several different techniques that can be used in functional material simulations, including density functional theory (DFT), molecular dynamics (MD), and Monte Carlo methods. These techniques can be used to simulate a wide range of materials, including metals, semiconductors, insulators, and polymers.
Overall, functional material simulations are an important tool in designing and developing functional materials, helping researchers and engineers to predict and understand the behavior of these materials and optimize their properties for specific applications.
| Module 1 (6 months) | Modeling Thermoelectric Materials |
| Topics and Software | -Introduction to various crystal structure databases for materials
– Structure buildup using VESTA and XCrysden tools – Studying optimization methodologies for structure minimization -Prediction of Electronic Properties for a chosen material -Confirming its stability using Phonon Calculations -Prediction of Electronic Transport Properties using electronic Boltzmann Transport Equations -Prediction of Phonon Transport properties using phononic Boltzmann Transport Equations -Quantification of Material Thermoelectric Efficiency -Analysis of the results -Report writing
Tools Used: Quantum Espresso, Boltztrap1/2, ShengBTE Visualization Tools: VESTA, XCrysden tools Data Plotting: Gnuplot, Xmgrace |
| Module 2 (6 months) | Modeling Materials for Catalytic Applications |
| Topics and Software | – Introduction to various crystal structure databases for materials
– Structure buildup using VESTA and XCrysden tools – Modeling of specific surface of the Bulk Material – Studying optimization methodologies for structure minimization – Prediction of Electronic Properties for a chosen material – Confirming its stability using Phonon Calculations – Screening of various reaction pathways on material surface -Analysis of the results -Report writing
Tools Used: Quantum Espresso, Siesta Visualization Tools: VESTA, XCrysden tools Data Plotting: Gnuplot, Xmgrace |
Who can apply for Training?
B.Tech. in (Biotechnology/ Industrial Biotechnology/ Bioinformatics/Material Sciences/Computer Sciences)
M.Sc. in (Biotechnology/Microbiology/Chemistry/Biochemistry/Bioinformatics/Life sciences/Material Sciences)
M.Tech. in (Biotechnology/Bioinformatics/ Industrial Biotechnology/Computer Sciences)
B. Pharmacy/M.Pharmacy
Module - 1 (6 months)
Module - 2 (6 months)
Requirements
Who can apply for Training:
B.Tech. in (Biotechnology/ Industrial Biotechnology/ Bioinformatics/Material Sciences/Computer Sciences)
M.Sc. in (Biotechnology/Microbiology/Chemistry/Biochemistry/Bioinformatics/Life sciences/Material Sciences)
M.Tech. in (Biotechnology/Bioinformatics/ Industrial Biotechnology/Computer Sciences)
B.Pharmacy/M.Pharmacy
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