About FunMolSim 2019
Molecular simulation is a powerful tool to investigate the thermodynamic and transport properties of a variety of systems. A wide class of scientific phenomena can be explored and understood from a molecular level. The advances in computing technology have also enabled us to solve a wide range of complex problems. The objective of this workshop is to expose the students and researchers to various molecular simulation techniques with special emphasis on engineering applications. The school particularly is targeted for graduate students, post-doctoral students, young lecturers, and assistant professors. The lectures will enable the participants to learn the fundamental concepts of molecular simulations and its applications in solving a wide range of engineering problems.
The following topics will be covered in the workshop:
- Introduction to statistical mechanics, statistical ensembles, intermolecular potentials
- Basics of molecular dynamics simulations, the extension to various ensembles.
- Introduction to Monte Carlo simulations
- Efficient calculation of phase equilibria of pure fluids and mixtures using Gibbs ensemble and extended ensemble simulations
- Transition Matrix Monte Carlo simulation for phase diagram, GCMC simulation for adsorption/desorption of gases/liquid in porous materials.
- Advanced free-energy methods, umbrella sampling, metadynamics
- Coarse-graining methods for soft matter simulations
- Introduction to DPD and Brownian dynamics simulations
- Extensive tutorials on writing molecular simulation codes
- Hands-on experience on molecular simulations s/w such as GROMACS, LAMMPS, TOWHEE