Course On Multi-Scale Material Modeling and Simulation
About Course
The objective of this course is to enlighten the participants to various particle based computational methods to the problems of interest in chemical and materials sciences. Participants who undergoes this course will learn the principles of molecular mechanics, molecular dynamics and coarse graining methods and will understand how these methods can be applied to problems relevant to industrial application. This course will also be useful for those who wish to pursue advanced research in areas of computational chemistry, materials science and research careers in industries, i.e., energy, rubber, materials, polymer, chemicals, coatings, ceramic, carbon, membrane and oil & gas. This course also covers the hands on molecular dynamics simulations for predicting the material properties from sub-atomic level to macro level using J-OCTA Integrated Simulation System for Soft Materials.
Course Content
Part A : Theory – Classical mechanics driven molecular modeling – simulation
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Differences between Quantum Mechanics and Classical Mechanics
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Newton’s equation of motion
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Classical potentials, Force fields, parameterizations
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Ensembles, Thermostat and Barostat
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Electrostatics – reaction field, Ewald sum
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Constrained molecular dynamics
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Simulation box – preparation, coordinate file, control file
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Molecular dynamics (MD), molecular mechanics – force fields: Application to bulk liquid
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MD application to polymers – rubber, composites, thermoplastic
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MD application to small molecules, chemical
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MD for structure – property prediction
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MD for mechanistic understanding
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Calculation/analysis of structural, thermodynamical, dynamical properties
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Coarse graining: Application to polymers
Part B : Practical Hands on Simulation
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