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

^*Corresponding author for this work

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

13 Citations (Scopus)

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. © 1997 Elsevier Science B.V.

Original language	English
Pages (from-to)	87-98
Journal	Fluid Phase Equilibria
Volume	137
Issue number	1-2
DOIs	https://doi.org/10.1016/s0378-3812(97)00087-3
Publication status	Published - Nov 1997
Externally published	Yes

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Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

Research Keywords

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

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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. {\textcopyright} 1997 Elsevier Science B.V.",

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

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

note = "Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].",

year = "1997",

month = nov,

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

language = "English",

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pages = "87--98",

journal = "Fluid Phase Equilibria",

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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 - Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

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. © 1997 Elsevier Science B.V.

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. © 1997 Elsevier Science B.V.

KW - Computer simulation

KW - Data VLE

KW - Gibbs ensemble

KW - HCFC

KW - HFC

KW - Molecular interactions

KW - Stockmayer potential

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U2 - 10.1016/s0378-3812(97)00087-3

DO - 10.1016/s0378-3812(97)00087-3

M3 - RGC 21 - Publication in refereed journal

SN - 0378-3812

VL - 137

SP - 87

EP - 98

JO - Fluid Phase Equilibria

JF - Fluid Phase Equilibria

IS - 1-2

ER -

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

Abstract

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Research Keywords

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