Assessment and Optimization of Configurational-Bias Monte Carlo Particle Swap Strategies for Simulations of Water in the Gibbs Ensemble-Reference-Cited by-同舟云学术

Assessment and Optimization of Configurational-Bias Monte Carlo Particle Swap Strategies for Simulations of Water in the Gibbs Ensemble

Published:2017-01-09 Issue:2 Volume:13 Page:431-440
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Bai Peng¹^ORCID,Siepmann J. Ilja¹^ORCID

Affiliation:

1. Departments of Chemistry and of Chemical Engineering and Materials Science and Chemical Theory Center, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455-0431, United States

Funder

Division of Chemical, Bioengineering, Environmental, and Transport Systems

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.6b00973

Reference56 articles.

1. Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble

2. Phase equilibria by simulation in the Gibbs ensemble

3. Investigation of the transition to liquid-liquid immiscibilitym for Lennard-Jones (12,6) systems, using Gibbs-ensemble molecular simulations

4. Vapor–liquid and liquid–liquid phase equilibria of mixtures containing square‐well molecules by Gibbs ensemble Monte Carlo simulation

5. Multiple liquid–liquid transitions in supercooled water

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