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21. Determination of Surface Tension in Binary Mixtures Using Transition-Matrix Monte Carlo
Published: 1/1/2006
Authors: Vincent K Shen, Jeffrey R. Errington
Abstract: We present a methodology based on grand-canonical transition-matrix Monte Carlo and finite-size scaling analysis to calculate surface tensions in binary mixtures. In particular, mixture transition-matrix Monte Carlo is first used to calculate apparen ...

22. 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 ...

23. 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 ...

24. 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 ...

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