Predicting liquid-vapour equilibria for water using an ab-initio potential from histogram reweighting Monte Carlo simulations

Allan D. Mackie; Jorge Hernández-Cobos; Lourdes F. Vega

doi:10.1080/08927020008024187

Predicting liquid-vapour equilibria for water using an ab-initio potential from histogram reweighting Monte Carlo simulations

Allan D. Mackie, Jorge Hernández-Cobos, Lourdes F. Vega

Chemical and Petroleum Engineering

Research output: Contribution to journal › Conference article › peer-review

4 Scopus citations

Abstract

The coexisting densities for an ab-initio model for water have been calculated using grand canonical Monte Carlo simulations with the histogram reweighting technique. Although good agreement with experimental data is found for the radial distribution function at room temperature, the predicted critical density and temperature are well below both the experimental value as well as predictions from semi-empirical potentials. Improvement in the repulsive part of the ab-initio potential is suggested as a way to obtain better agreement with experiment.

Original language	British English
Pages (from-to)	63-69
Number of pages	7
Journal	Molecular Simulation
Volume	24
Issue number	1-3
DOIs	https://doi.org/10.1080/08927020008024187
State	Published - 2000
Event	Applications and Methodology of Molecular Simulation in the Physical and Biological Sciences - Duration: 19 Apr 1999 → 4 May 1999

Keywords

Histogram reweighting
Vapour liquid equilibria
Water

Access to Document

10.1080/08927020008024187

Cite this

@article{970dfefcc60c481e878687d049c056de,

title = "Predicting liquid-vapour equilibria for water using an ab-initio potential from histogram reweighting Monte Carlo simulations",

abstract = "The coexisting densities for an ab-initio model for water have been calculated using grand canonical Monte Carlo simulations with the histogram reweighting technique. Although good agreement with experimental data is found for the radial distribution function at room temperature, the predicted critical density and temperature are well below both the experimental value as well as predictions from semi-empirical potentials. Improvement in the repulsive part of the ab-initio potential is suggested as a way to obtain better agreement with experiment.",

keywords = "Histogram reweighting, Vapour liquid equilibria, Water",

author = "Mackie, {Allan D.} and Jorge Hern{\'a}ndez-Cobos and Vega, {Lourdes F.}",

note = "Funding Information: We would like to acknowledge helpful discussions with both Athanassios Panagiotopoulos and Kenji Kiyohara as well as financial support from the DGICyT (PB96-1025), CONACyT, and from the Chemical Engineering Department of the University of Rovira i Vigili, in Tarragona, Spain.; Applications and Methodology of Molecular Simulation in the Physical and Biological Sciences ; Conference date: 19-04-1999 Through 04-05-1999",

year = "2000",

doi = "10.1080/08927020008024187",

language = "British English",

volume = "24",

pages = "63--69",

journal = "Molecular Simulation",

issn = "0892-7022",

publisher = "Taylor and Francis Ltd.",

number = "1-3",

}

TY - JOUR

T1 - Predicting liquid-vapour equilibria for water using an ab-initio potential from histogram reweighting Monte Carlo simulations

AU - Mackie, Allan D.

AU - Hernández-Cobos, Jorge

AU - Vega, Lourdes F.

N1 - Funding Information: We would like to acknowledge helpful discussions with both Athanassios Panagiotopoulos and Kenji Kiyohara as well as financial support from the DGICyT (PB96-1025), CONACyT, and from the Chemical Engineering Department of the University of Rovira i Vigili, in Tarragona, Spain.

PY - 2000

Y1 - 2000

N2 - The coexisting densities for an ab-initio model for water have been calculated using grand canonical Monte Carlo simulations with the histogram reweighting technique. Although good agreement with experimental data is found for the radial distribution function at room temperature, the predicted critical density and temperature are well below both the experimental value as well as predictions from semi-empirical potentials. Improvement in the repulsive part of the ab-initio potential is suggested as a way to obtain better agreement with experiment.

AB - The coexisting densities for an ab-initio model for water have been calculated using grand canonical Monte Carlo simulations with the histogram reweighting technique. Although good agreement with experimental data is found for the radial distribution function at room temperature, the predicted critical density and temperature are well below both the experimental value as well as predictions from semi-empirical potentials. Improvement in the repulsive part of the ab-initio potential is suggested as a way to obtain better agreement with experiment.

KW - Histogram reweighting

KW - Vapour liquid equilibria

KW - Water

UR - http://www.scopus.com/inward/record.url?scp=0344632574&partnerID=8YFLogxK

U2 - 10.1080/08927020008024187

DO - 10.1080/08927020008024187

M3 - Conference article

AN - SCOPUS:0344632574

SN - 0892-7022

VL - 24

SP - 63

EP - 69

JO - Molecular Simulation

JF - Molecular Simulation

IS - 1-3

T2 - Applications and Methodology of Molecular Simulation in the Physical and Biological Sciences

Y2 - 19 April 1999 through 4 May 1999

ER -

Predicting liquid-vapour equilibria for water using an ab-initio potential from histogram reweighting Monte Carlo simulations

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this