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An Approximate Variational Method For Improved Thermodynamics Of Molecular Fluids, M. S. Shaw, J. D. Johnson, John D. Ramshaw
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 …
Faceting At The Silicon (100) Crystal-Melt Interface: Theory And Experiment, Uzi Landman, W.D. Luedtke, R.N. Barnett, C.L. Cleveland, M.W. Ribarsky, Emil Arnold, S. Ramesh, H. Baumgart, A. Martinez, B. Khan
Faceting At The Silicon (100) Crystal-Melt Interface: Theory And Experiment, Uzi Landman, W.D. Luedtke, R.N. Barnett, C.L. Cleveland, M.W. Ribarsky, Emil Arnold, S. Ramesh, H. Baumgart, A. Martinez, B. Khan
Electrical & Computer Engineering Faculty Publications
Molecular-dynamics simulations and in situ experimental observations of the melting and equilibrium structure of the crystalline Si(100)-melt interface are described. The equilibrium interface is structured, exhibiting facets established on (111) planes.