सीएचई622ए - आणविक सिमुलेशन का परिचय
Prerequisites:
3-0-0-9
Course Contents
Theory methods and application of molecular simulation. Elementary statistical mechanics. Molecular modeling. Basic Monte Carlo and molecular dynamics techniques and ensemble averaging. Evaluation of free energies, phase equilibria, interfacial properties, and transport and rate coefficients. Applications to simple and complex fluids and solids. Commercial simulation software.
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