Vapor-liquid equilibria for pure HCFC/HFC substances by Gibbs ensemble simulation of Stockmayer potential molecules

Guangtu Gao; Wenchuan Wang; X. C. Zeng

doi:10.1016/s0378-3812(97)00087-3

Vapor-liquid equilibria for pure HCFC/HFC substances by Gibbs ensemble simulation of Stockmayer potential molecules

Guangtu Gao, Wenchuan Wang, X. C. Zeng

Chemistry

Research output: Contribution to journal › Article › peer-review

10 Scopus citations

Abstract

A method for deriving the Stockmayer potential parameters for polar fluids from phase-coexistence data has been developed. The parameters for a polar fluid can be determined by correlations in terms of the critical temperature, the saturated liquid density and the saturated vapor pressure at a specific reduced temperature, T_r = 0.75. With the potential parameters, Gibbs Ensemble Monte Carlo (GEMC) simulations for hydrochlorofluorocarbons (HCFCs)/hydrofluorocarbons (HFCs) were carried out at different temperatures. Simulated molar volumes of both the vapor and liquid phases, saturated vapor pressures, and enthalpy of vaporization are all in good agreement with the experimental data, which indicates that the so-called effective Stockmayer potential with the parameters proposed in this work is capable of predicting accurately the vapor-liquid equilibria for the environment-related HCFC/HFC substances.

Original language	English (US)
Pages (from-to)	87-98
Number of pages	12
Journal	Fluid Phase Equilibria
Volume	137
Issue number	1-2
DOIs	https://doi.org/10.1016/s0378-3812(97)00087-3
State	Published - Nov 1997

Keywords

Computer simulation
Data VLE
Gibbs ensemble
HCFC
HFC
Molecular interactions
Stockmayer potential

ASJC Scopus subject areas

Chemical Engineering(all)
Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/s0378-3812(97)00087-3

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title = "Vapor-liquid equilibria for pure HCFC/HFC substances by Gibbs ensemble simulation of Stockmayer potential molecules",

abstract = "A method for deriving the Stockmayer potential parameters for polar fluids from phase-coexistence data has been developed. The parameters for a polar fluid can be determined by correlations in terms of the critical temperature, the saturated liquid density and the saturated vapor pressure at a specific reduced temperature, Tr = 0.75. With the potential parameters, Gibbs Ensemble Monte Carlo (GEMC) simulations for hydrochlorofluorocarbons (HCFCs)/hydrofluorocarbons (HFCs) were carried out at different temperatures. Simulated molar volumes of both the vapor and liquid phases, saturated vapor pressures, and enthalpy of vaporization are all in good agreement with the experimental data, which indicates that the so-called effective Stockmayer potential with the parameters proposed in this work is capable of predicting accurately the vapor-liquid equilibria for the environment-related HCFC/HFC substances.",

keywords = "Computer simulation, Data VLE, Gibbs ensemble, HCFC, HFC, Molecular interactions, Stockmayer potential",

author = "Guangtu Gao and Wenchuan Wang and Zeng, {X. C.}",

note = "Funding Information: This work was supported in part by the National Natural Science Foundation of China, the Doctoral Studies Foundation of Science and Technology, the State Education Commission of China, and Korea Inst. of Sci. Tech. Korea, by the National Science Foundation of USA, and by the Research Council of the University of Nebraska at Lincoln. Acknowledgment is also made to the donors of the Petroleum Research Fund administered by the American Chemical Society for partial support of this work.",

year = "1997",

month = nov,

doi = "10.1016/s0378-3812(97)00087-3",

language = "English (US)",

volume = "137",

pages = "87--98",

journal = "Fluid Phase Equilibria",

issn = "0378-3812",

publisher = "Elsevier",

number = "1-2",

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T1 - Vapor-liquid equilibria for pure HCFC/HFC substances by Gibbs ensemble simulation of Stockmayer potential molecules

AU - Gao, Guangtu

AU - Wang, Wenchuan

AU - Zeng, X. C.

N1 - Funding Information: This work was supported in part by the National Natural Science Foundation of China, the Doctoral Studies Foundation of Science and Technology, the State Education Commission of China, and Korea Inst. of Sci. Tech. Korea, by the National Science Foundation of USA, and by the Research Council of the University of Nebraska at Lincoln. Acknowledgment is also made to the donors of the Petroleum Research Fund administered by the American Chemical Society for partial support of this work.

PY - 1997/11

Y1 - 1997/11

N2 - A method for deriving the Stockmayer potential parameters for polar fluids from phase-coexistence data has been developed. The parameters for a polar fluid can be determined by correlations in terms of the critical temperature, the saturated liquid density and the saturated vapor pressure at a specific reduced temperature, Tr = 0.75. With the potential parameters, Gibbs Ensemble Monte Carlo (GEMC) simulations for hydrochlorofluorocarbons (HCFCs)/hydrofluorocarbons (HFCs) were carried out at different temperatures. Simulated molar volumes of both the vapor and liquid phases, saturated vapor pressures, and enthalpy of vaporization are all in good agreement with the experimental data, which indicates that the so-called effective Stockmayer potential with the parameters proposed in this work is capable of predicting accurately the vapor-liquid equilibria for the environment-related HCFC/HFC substances.

AB - A method for deriving the Stockmayer potential parameters for polar fluids from phase-coexistence data has been developed. The parameters for a polar fluid can be determined by correlations in terms of the critical temperature, the saturated liquid density and the saturated vapor pressure at a specific reduced temperature, Tr = 0.75. With the potential parameters, Gibbs Ensemble Monte Carlo (GEMC) simulations for hydrochlorofluorocarbons (HCFCs)/hydrofluorocarbons (HFCs) were carried out at different temperatures. Simulated molar volumes of both the vapor and liquid phases, saturated vapor pressures, and enthalpy of vaporization are all in good agreement with the experimental data, which indicates that the so-called effective Stockmayer potential with the parameters proposed in this work is capable of predicting accurately the vapor-liquid equilibria for the environment-related HCFC/HFC substances.

KW - Computer simulation

KW - Data VLE

KW - Gibbs ensemble

KW - HCFC

KW - HFC

KW - Molecular interactions

KW - Stockmayer potential

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ER -

Vapor-liquid equilibria for pure HCFC/HFC substances by Gibbs ensemble simulation of Stockmayer potential molecules

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Keywords

ASJC Scopus subject areas

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