A Generalized Hamiltonian-Based Algorithm for Rigorous Nonequilibrium Molecular Dynamics Simulation in the NVT Ensemble
Using a recently developed, methodical, Hamiltonian-based procedure, we derive rigorous algorithms for nonequilibrium molecular dynamic (NEMD) simulation in the NVE and NVT ensembles. We demonstrate that the equivalence of the kinetic temperature and configurational temperatures that exists at equil...
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Trace: Tennessee Research and Creative Exchange
2007
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| Online Access: | http://trace.tennessee.edu/utk_gradthes/197 |