Subject Code: ML6P002 Name: Modeling and
Simulation Laboratory		 L-T-P: 0-1-3 Credit: 3
Pre-requisite(s): None
General introduction and programming protocols, Discrete element modeling, Contact rule for soft particles, Molecular dynamics simulation: hard and soft core potentials, Lenard-Jones potentials, Equation of motion, Conservation laws, Euler method, Runga-Kutta method, Predictor corrector method, Verlet algorithm; Monte-Carlo methods, Reverse Monte-Carlo analysis and reconstruction of the atomic ensemble from the diffraction data, Optimization techniques such as Genetic Algorithm (GA) and Simulated Annealing (SA).

Texts / Reference Books:
  1. K. Janssens, G. Frans, D. Rabbe, B. Nestler, E. Kozeschnik, M. Miodownik Computational Materials Engineering – An Introduction to Microstructure Evolution.
  2. M. P. Allen, D. J. Tildesley, Computer Simulation of Liquids.
  3. J. M. Haile, Molecular Dynamics Simulation: Elementary Methods.
  4. K. KesavaRao, Prabhu R. Nott, An Introduction to Granular Flow, K. KesavaRao.
  5. Dominik Marx, JürgHutter, Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods.