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Author: vincent shen

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21. Direct Evaluation of Multi-Component Phase Equilibria Using Flat-Histogram Methods
Published: 10/1/2005
Authors: Jeffrey R. Errington, Vincent K Shen
Abstract: We present a method for directly locating density-driven phase transitions in multi-component systems. Phase coexistence conditions are determined through manipulation of a total density probability distribution evaluated over a density range that i ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831960

22. Determination of Fluid-Phase Behavior Using Transition-Matrix Monte Carlo: Binary Lennard-Jones Mixtures
Published: 2/1/2005
Authors: Vincent K Shen, Jeffrey R. Errington
Abstract: We present a new computational methodology for determining fluid-phase equilibria in binary mixtures. The method is based on a combination of highly efficient transition-matrix Monte Carlo and histogram reweighting. In particular, a directed grand-ca ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831946

23. Metastability and Instability in the Lennard-Jones Fluid Investigated by Transition-Matrix Monte Carlo
Published: 9/1/2004
Authors: Vincent K Shen, Jeffrey R. Errington
Abstract: Grand canonical transition-matrix Monte Carlo is used to investigate kinetic and thermodynamic stability limits of the liquid and vapor in the Lennard-Jones fluid. Kinetic spinodal are associated with a vanishing of the free energy barrier between me ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831926



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