ME-627 STATISTICAL THERMODYNAMICS AND MOLECULAR SIMULATION
Credit Hours = 3
COURSE CONTENT
- Introduction of basic concepts of statistical mechanics and thermodynamics, laws of thermodynamics, concepts of temperature, work, heat, and entropy, probability theory, kinetic theory, classical statistical mechanics, interacting systems, quantum statistical mechanics, and identical particles, molecular interpretation of thermodynamic equilibrium, partition function, the Maxwell-Boltzmann formulation of statistical mechanics and applications to ideal gases, solids, the Gibbs formulation of statistical mechanics and application to real gases, kinetic theory and applications to transport properties and chemical kinetics, Lattice model of solutions, phase space and Hamiltonian, simulation methods.
- Molecular Dynamics (MD) simulations, Numerical integration of equations of motion, ensemble averaging, error estimation, periodic boundaries, force-fields, including hard potentials, soft potentials, multiatomic models, torsion, stretch and bend potentials, electrostatics and polarizability, Ewald sum and reaction field methods for treating long-range electrostatic interactions, etc.
- Free energy calculations, thermodynamic integration, free-energy perturbation (including umbrella sampling), and histogram methods, phase equilibria calculations, Gibbs ensemble and Gibbs-Duhem integration methods, Interfacial properties, introduction to constraints and non-equilibrium molecular dynamics.
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