Potential energy function and the second virial coefficients of the linear molecules

Sheng Wang; Ying Zhang; Mao Gang He

Potential energy function and the second virial coefficients of the linear molecules

Sheng Wang
, Ying Zhang
, Mao Gang He

School of Energy and Power Engineering

Xi'an Jiaotong University

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

2 Scopus citations

Abstract

By introducing the potential parameters associated with temperature, the improved 2CLJDQP potential model has been presented. The second virial coefficients of C ₂H ₆, C ₂F ₆, CH ₃F, CH ₃Cl, CH ₃CF ₃ and CH ₃CHF ₂ have been calculated from the improved 2CLJDQP model. The results show that the accuracy of second virial coefficient has been improved significantly using the new model, which describe the interaction between linear molecules more realistically. And the calculation deviations of the second virial coefficient of above substances are 2.87%, 5.45%, 1.74%, 5.85%, 2.29%, 2.31% respectively.

Original language	English
Pages (from-to)	199-202
Number of pages	4
Journal	Kung Cheng Je Wu Li Hsueh Pao/Journal of Engineering Thermophysics
Volume	33
Issue number	2
State	Published - Feb 2012

Keywords

2CLJ uid
Potential energy function
The second virial coefficient

Cite this

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title = "Potential energy function and the second virial coefficients of the linear molecules",

abstract = "By introducing the potential parameters associated with temperature, the improved 2CLJDQP potential model has been presented. The second virial coefficients of C 2H 6, C 2F 6, CH 3F, CH 3Cl, CH 3CF 3 and CH 3CHF 2 have been calculated from the improved 2CLJDQP model. The results show that the accuracy of second virial coefficient has been improved significantly using the new model, which describe the interaction between linear molecules more realistically. And the calculation deviations of the second virial coefficient of above substances are 2.87\%, 5.45\%, 1.74\%, 5.85\%, 2.29\%, 2.31\% respectively.",

keywords = "2CLJ uid, Potential energy function, The second virial coefficient",

author = "Sheng Wang and Ying Zhang and He, \{Mao Gang\}",

year = "2012",

month = feb,

language = "英语",

volume = "33",

pages = "199--202",

journal = "Kung Cheng Je Wu Li Hsueh Pao/Journal of Engineering Thermophysics",

issn = "0253-231X",

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number = "2",

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TY - JOUR

T1 - Potential energy function and the second virial coefficients of the linear molecules

AU - Wang, Sheng

AU - Zhang, Ying

AU - He, Mao Gang

PY - 2012/2

Y1 - 2012/2

N2 - By introducing the potential parameters associated with temperature, the improved 2CLJDQP potential model has been presented. The second virial coefficients of C 2H 6, C 2F 6, CH 3F, CH 3Cl, CH 3CF 3 and CH 3CHF 2 have been calculated from the improved 2CLJDQP model. The results show that the accuracy of second virial coefficient has been improved significantly using the new model, which describe the interaction between linear molecules more realistically. And the calculation deviations of the second virial coefficient of above substances are 2.87%, 5.45%, 1.74%, 5.85%, 2.29%, 2.31% respectively.

AB - By introducing the potential parameters associated with temperature, the improved 2CLJDQP potential model has been presented. The second virial coefficients of C 2H 6, C 2F 6, CH 3F, CH 3Cl, CH 3CF 3 and CH 3CHF 2 have been calculated from the improved 2CLJDQP model. The results show that the accuracy of second virial coefficient has been improved significantly using the new model, which describe the interaction between linear molecules more realistically. And the calculation deviations of the second virial coefficient of above substances are 2.87%, 5.45%, 1.74%, 5.85%, 2.29%, 2.31% respectively.

KW - 2CLJ uid

KW - Potential energy function

KW - The second virial coefficient

UR - https://www.scopus.com/pages/publications/84863171986

M3 - 文章

AN - SCOPUS:84863171986

SN - 0253-231X

VL - 33

SP - 199

EP - 202

JO - Kung Cheng Je Wu Li Hsueh Pao/Journal of Engineering Thermophysics

JF - Kung Cheng Je Wu Li Hsueh Pao/Journal of Engineering Thermophysics

IS - 2

ER -

Potential energy function and the second virial coefficients of the linear molecules

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Keywords

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