Thermodynamics and molecular simulations

Thermodynamics and molecular simulations are of particular interest in Chemical Engineering where we deal extensively with a variety of chemicals and their mixtures, various different processes for their synthesis and extraction which have an impact on the environment; as also natural phenomena. Classical thermodynamics governs chemical processes at a macroscopic level and does not acknowledge that matter is made up of atoms and sub-atomic particles; and, hence, the need for molecular and statistical thermodynamics which in turn forms the basis of molecular simulation techniques. These techniques allow us to predict properties and investigate the underlying molecular mechanisms of various macroscopically observed processes and phenomena. The research groups working in the area of thermodynamics and molecular simulations have a wide variety of interests, including both applied and fundamental research. Multi-scale modelling and simulation groups in our department study different types of materials and phenomena; and develop novel simulation techniques that cover length scales from density functional theory (DFT) computations to atomistic simulations (via molecular dynamics, MD, and Monte Carlo, MC, methods) followed by coarse grained simulations (and also use of statistical mechanics theories) for studying the behaviour of macromolecules including polymeric and biomolecular systems; with the property estimates and insights obtained being used as inputs to process simulations and experiments of interest to the scientific community. Kinetic Monte Carlo (KMC) simulations are also performed via an in-house developed package. MD simulations and continuum modelling techniques are used to encompass a wide range of time scales. The growth in computational power and development of efficient algorithms are increasing the feasibility of applying these techniques for complex industrial applications.

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