2Days Workshop (J-OCTA) – Multiscale Material Modeling Simulation

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About Course

The objective of this workshop is to enlighten the participants to various particle based computational methods to the problems of interest in chemical and materials sciences. Participants who undergo 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 workshop 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 You Learn?

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

Course Content

Introduction to Material Science Simulation and Understanding of Multiscale Approach

About First Principle Calculations, Density Function Theory, Quantum Mechanics

Molecular Dynamics, Molecular Mechanics

Introduction to J-OCTA & Fully Atomistics Molecular Dynamics (FAMD)

Coarse Grained Molecular Dynamics (CGMD)

Phase Separated Structures (SUSHI)

ELASTICA Modeler to perform linear elastic simulation of an elastic body with a spherical structure.

Phase Separation FDM scenario with the task of “Solvent evaporation simulation from polymer solution (two components)

PASTA Modeller : calculate relaxation modulus G (t, r), storage elastic modulus G’ and loss elastic modulus G” by to add instantaneous strain to a specimen

NAPLES Modeller : Entanglement Studies

Carbon Nano Tube Modeling

Amorphous Structure Creation and Reverse Mapping

Composite Material Modelling with Filler

Reaction Modelling : cross-linking reaction of an epoxy resin.

RVE Structure Creation and Modeling

LS Dyna Modeller – Introduction

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