Gibbs ensemble simulation of HCFC/HFC mixtures by effective Stockmayer potential

G. T. Gao; Wenchuan Wang; X. C. Zeng

doi:10.1016/s0378-3812(99)00147-8

Gibbs ensemble simulation of HCFC/HFC mixtures by effective Stockmayer potential

G. T. Gao, Wenchuan Wang, X. C. Zeng

Chemistry

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

27 Scopus citations

Abstract

Vapor-liquid equilibria for four HCFC/HFC binary mixtures, R22/R152a, R22/R142b, R22/R134a, and R22/R32, were simulated by using the Gibbs ensemble Monte Carlo method. The effective Stockmayer potential proposed by the authors was used to represent molecular interactions. The potential parameters for the pure substances of interest were determined from their critical temperatures, the saturated liquid densities and the saturated vapor pressures at a specific reduced temperature, T_r = 0.75. The Lorenz-Berthelot combining rules were adopted to calculate the LJ parameters for unlike molecules. Phase properties for the four systems, including compositions and densities of the coexisting vapor and liquid phases were simulated, and compared. with experimental data. Good results show that our method is a predictive tool for the description of phase behavior for HCFC/HFC binary systems, which are possible alternatives for CFCs.

Original language	English (US)
Pages (from-to)	69-78
Number of pages	10
Journal	Fluid Phase Equilibria
Volume	158-160
DOIs	https://doi.org/10.1016/s0378-3812(99)00147-8
State	Published - 1999
Event	Proceedings of the 1998 8th International Conference on Properties and Phase Equilibria for Product and Process Design - Noordwijkerhout, Netherlands Duration: Apr 26 1998 → May 1 1998

Keywords

Hydrochlorofluorocarbons (HCFCs)
Hydrofluorocarbons (HFCs)
Mixture
Molecular simulation
Vapor-liquid equilibria

ASJC Scopus subject areas

General Chemical Engineering
General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1016/s0378-3812(99)00147-8

Cite this

@article{6cd12bff335842c2a72120f2c72b349a,

title = "Gibbs ensemble simulation of HCFC/HFC mixtures by effective Stockmayer potential",

abstract = "Vapor-liquid equilibria for four HCFC/HFC binary mixtures, R22/R152a, R22/R142b, R22/R134a, and R22/R32, were simulated by using the Gibbs ensemble Monte Carlo method. The effective Stockmayer potential proposed by the authors was used to represent molecular interactions. The potential parameters for the pure substances of interest were determined from their critical temperatures, the saturated liquid densities and the saturated vapor pressures at a specific reduced temperature, Tr = 0.75. The Lorenz-Berthelot combining rules were adopted to calculate the LJ parameters for unlike molecules. Phase properties for the four systems, including compositions and densities of the coexisting vapor and liquid phases were simulated, and compared. with experimental data. Good results show that our method is a predictive tool for the description of phase behavior for HCFC/HFC binary systems, which are possible alternatives for CFCs.",

keywords = "Hydrochlorofluorocarbons (HCFCs), Hydrofluorocarbons (HFCs), Mixture, Molecular simulation, Vapor-liquid equilibria",

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

note = "Funding Information: The authors are grateful for the financial supports in part by the NSF China, NSF US, and Korea Institute of Science and Technology. ; Proceedings of the 1998 8th International Conference on Properties and Phase Equilibria for Product and Process Design ; Conference date: 26-04-1998 Through 01-05-1998",

year = "1999",

doi = "10.1016/s0378-3812(99)00147-8",

language = "English (US)",

volume = "158-160",

pages = "69--78",

journal = "Fluid Phase Equilibria",

issn = "0378-3812",

publisher = "Elsevier B.V.",

}

TY - JOUR

T1 - Gibbs ensemble simulation of HCFC/HFC mixtures by effective Stockmayer potential

AU - Gao, G. T.

AU - Wang, Wenchuan

AU - Zeng, X. C.

N1 - Funding Information: The authors are grateful for the financial supports in part by the NSF China, NSF US, and Korea Institute of Science and Technology.

PY - 1999

Y1 - 1999

N2 - Vapor-liquid equilibria for four HCFC/HFC binary mixtures, R22/R152a, R22/R142b, R22/R134a, and R22/R32, were simulated by using the Gibbs ensemble Monte Carlo method. The effective Stockmayer potential proposed by the authors was used to represent molecular interactions. The potential parameters for the pure substances of interest were determined from their critical temperatures, the saturated liquid densities and the saturated vapor pressures at a specific reduced temperature, Tr = 0.75. The Lorenz-Berthelot combining rules were adopted to calculate the LJ parameters for unlike molecules. Phase properties for the four systems, including compositions and densities of the coexisting vapor and liquid phases were simulated, and compared. with experimental data. Good results show that our method is a predictive tool for the description of phase behavior for HCFC/HFC binary systems, which are possible alternatives for CFCs.

AB - Vapor-liquid equilibria for four HCFC/HFC binary mixtures, R22/R152a, R22/R142b, R22/R134a, and R22/R32, were simulated by using the Gibbs ensemble Monte Carlo method. The effective Stockmayer potential proposed by the authors was used to represent molecular interactions. The potential parameters for the pure substances of interest were determined from their critical temperatures, the saturated liquid densities and the saturated vapor pressures at a specific reduced temperature, Tr = 0.75. The Lorenz-Berthelot combining rules were adopted to calculate the LJ parameters for unlike molecules. Phase properties for the four systems, including compositions and densities of the coexisting vapor and liquid phases were simulated, and compared. with experimental data. Good results show that our method is a predictive tool for the description of phase behavior for HCFC/HFC binary systems, which are possible alternatives for CFCs.

KW - Hydrochlorofluorocarbons (HCFCs)

KW - Hydrofluorocarbons (HFCs)

KW - Mixture

KW - Molecular simulation

KW - Vapor-liquid equilibria

UR - http://www.scopus.com/inward/record.url?scp=0033150720&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0033150720&partnerID=8YFLogxK

U2 - 10.1016/s0378-3812(99)00147-8

DO - 10.1016/s0378-3812(99)00147-8

M3 - Conference article

AN - SCOPUS:0033150720

SN - 0378-3812

VL - 158-160

SP - 69

EP - 78

JO - Fluid Phase Equilibria

JF - Fluid Phase Equilibria

T2 - Proceedings of the 1998 8th International Conference on Properties and Phase Equilibria for Product and Process Design

Y2 - 26 April 1998 through 1 May 1998

ER -

Gibbs ensemble simulation of HCFC/HFC mixtures by effective Stockmayer potential

Abstract

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this