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Physics Faculty Publications and Presentations

Nonequilibrium thermodynamics

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Entropy Production And Volume Contraction In Thermostated Hamiltonian Dynamics, John D. Ramshaw Nov 2017

Entropy Production And Volume Contraction In Thermostated Hamiltonian Dynamics, John D. Ramshaw

Physics Faculty Publications and Presentations

Patra et al. [Int. J. Bifurcat. Chaos 26, 1650089 (2016)] recently showed that the time-averaged rates of entropy production and phase-space volume contraction are equal for several different molecular dynamics methods used to simulate nonequilibrium steady states in Hamiltonian systems with thermostated temperature gradients. This equality is a plausible statistical analog of the second law of thermodynamics. Here we show that those two rates are identically equal in a wide class of methods in which the thermostat variables z are determined by ordinary differential equations of motion (i.e., methods of the Nosé-Hoover or integral feedback control type). This class ...


An Approximate Variational Method For Improved Thermodynamics Of Molecular Fluids, M. S. Shaw, J. D. Johnson, John D. Ramshaw Jan 1986

An Approximate Variational Method For Improved Thermodynamics Of Molecular Fluids, M. S. Shaw, J. D. Johnson, John D. Ramshaw

Physics Faculty Publications and Presentations

For a certain class of thermodynamic perturbation theories, a generalization of the Gibbs-Bogoliubov inequality holds through second order of perturbation theory and for a subset of terms the inequality is true to infinite order. Using this approximate variational principle, a perturbation theory is chosen for which the Helmholtz free energy of the reference system is minimized under the constraint that the first order term is identically zero. We apply these ideas to the determination of effective spherical potentials that accurately reproduce the thermodynamics of nonspherical molecular potentials. For a diatomic-Lennard-Jones (DLJ) potential with l ∕σ = 0.793, the resulting spherical ...