Course On Multi-Scale Material Modeling and Simulation

About Course

This Course will is tailor made for the beginners in material research, material characterisation, material property derivation to use the method of molecular dynamics simulation. Course aims to cover the theory behind the computational molecular dynamics, quantum mechanics and practical simulation using J-OCTA - Integrated Simulation Software for Soft Materials.


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.

What Will I Learn?

  • Understanding of Nano Material Simulation
  • Understanding of Quantum Mechanics Theory
  • Understanding of Classical Mechanics Theory
  • Understanding of Molecular Dynamics Approach
  • Simulation of Material Property Calculation Problems
  • Material Property Prediction for Rheology
  • Material Property Prediction for Mechanical Stress - Strain
  • Material Property Prediction for Thermal Properties
  • Multi Scale Modeling

Topics for this course

26 Lessons60h

Part A : Theory – Classical mechanics driven molecular modeling – simulation

Differences between Quantum Mechanics and Classical Mechanics
Newton’s equation of motion
Classical potentials, Force fields, parameterizations
Ensembles, Thermostat and Barostat
Electrostatics – reaction field, Ewald sum
Constrained molecular dynamics
Simulation box – preparation, coordinate file, control file
Molecular dynamics (MD), molecular mechanics – force fields: Application to bulk liquid
MD application to polymers – rubber, composites, thermoplastic
MD application to small molecules, chemical
MD for structure – property prediction
MD for mechanistic understanding
Calculation/analysis of structural, thermodynamical, dynamical properties
Coarse graining: Application to polymers

Part B : Practical Hands on Simulation

About the instructor

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6 Courses

2 students


Material Includes

  • Technical Delivery
  • Practical Examples of Material Modeling
  • Study Material for teh Course


  • Knowledge of Polymeric Materials
  • Knowledge of Classical Mechanics
  • Knowledge of Material Testing

Target Audience

  • Material Scientists
  • Compounding Engineers
  • Material Testing
  • CAE Analysts
  • Material Modeling Engineers
  • Material Characterisation Engineers
Virtual Engineering
# 28 (Old No 619/1), 2nd Floor
36th Cross, 2nd Block, Rajajinagar
Bangalore-560010 India