Errington, J.
and Shen, V.
(2005),
Direct Evaluation of Multi-Component Phase Equilibria Using Flat-Histogram Methods, Journal of Chemical Physics
(Accessed March 13, 2025)
Official websites use .gov
A .gov website belongs to an official government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.
Direct Evaluation of Multi-Component Phase Equilibria Using Flat-Histogram Methods
Published
Author(s)
Jeffrey R. Errington,
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 includes both coexisting phases. Saturation quantities are determined through appropriate averaging of density-dependent mean values of a given property of interest. We discuss how to implement the method in both the grand canonical and isothermal-isobaric semigrand ensembles. Calculations can be conducted using any of the recently-introduced flat histogram techniques. Here, we combine the general algorithm with a transition-matrix approach to produce an efficient self-adaptive technique for determining multi-component phase equilibrium properties. To assess the performance of the new method, we generate phase diagrams for a number of binary and ternary Lennard-Jones mixtures.Citation
Journal of Chemical Physics
Volume
123
Pub Type
Journals
Keywords
molecular simulation, monte carlo, phase equilibria, statistical mechanics
Citation
Issues
If you have any questions about this publication or are having problems accessing it, please contact reflib@nist.gov.
Created September 30, 2005, Updated October 12, 2021