Histogram-Free Reweighting with Grand Canonical Monte Carlo: Post-simulation Optimization of Non-bonded Potentials for Phase Equilibria-Reference-Cited by-同舟云学术

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Histogram-Free Reweighting with Grand Canonical Monte Carlo: Post-simulation Optimization of Non-bonded Potentials for Phase Equilibria

Published:2019-04-15 Issue:9 Volume:64 Page:3701-3717
ISSN:0021-9568
Container-title:Journal of Chemical & Engineering Data
language:en
Short-container-title:J. Chem. Eng. Data

Author:

Messerly Richard A.¹^ORCID,Soroush Barhaghi Mohammad²,Potoff Jeffrey J.²^ORCID,Shirts Michael R.³^ORCID

Affiliation:

1. Thermodynamics Research Center, National Institute of Standards and Technology, Boulder, Colorado 80305, United States

2. Department of Chemical Engineering and Materials Science, Wayne State University, Detroit, Michigan 48202, United States

3. Department of Chemical and Biological Engineering, University of Colorado Boulder, Colorado 80309, United States

Funder

Division of Advanced Cyberinfrastructure

Publisher

American Chemical Society (ACS)

Subject

General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jced.8b01232

Reference61 articles.

1. Monte Carlo methods for phase equilibria of fluids

2. Transferable Potentials for Phase Equilibria. 6. United-Atom Description for Ethers, Glycols, Ketones, and Aldehydes

3. Molecular simulation of phase equilibria for mixtures of polar and non-polar components

4. Measuring Coexisting Densities from a Two-Phase Molecular Dynamics Simulation by Voronoi Tessellations

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1. Scaling towards the critical point in the combined reaction/Gibbs ensemble;Fluid Phase Equilibria;2024-07

2. Influence of the Lennard-Jones Combination Rules on the Simulated Properties of Organic Liquids at Optimal Force-Field Parametrization;Journal of Chemical Theory and Computation;2023-03-15

3. gmak: A Parameter-Space Mapping Strategy for Force-Field Calibration;Journal of Chemical Theory and Computation;2023-01-12

4. Systematic optimization of a fragment-based force field against experimental pure-liquid properties considering large compound families: application to oxygen and nitrogen compounds;Physical Chemistry Chemical Physics;2021

5. Systematic Optimization of a Fragment-Based Force Field against Experimental Pure-Liquid Properties Considering Large Compound Families: Application to Saturated Haloalkanes;Journal of Chemical Theory and Computation;2020-11-24

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