Second virial coefficients: a route to combining rules?

The effect of combining rules on the second virial coefficient is systematically examined for a series of n-alkanes up to octane with the aim to assess the impact of the individual site-site interactions and to find potential general regularities. To describe the interactions of n-alkanes, we use th...

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Published in:	Molecular physics Vol. 115; no. 9-12; pp. 1191 - 1199
Main Authors:	Rouha, Michael, Nezbeda, Ivo
Format:	Journal Article
Language:	English
Published:	Abingdon Taylor & Francis 18-06-2017 Taylor & Francis Ltd
Subjects:	Alkanes combining rules corresponding-state scaling Lennard-Jones potential Lorentz-Berthelot rule n-alkane mixtures Scaling Second virial coefficient site-site interactions TraPPE force field Virial coefficients
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Abstract	The effect of combining rules on the second virial coefficient is systematically examined for a series of n-alkanes up to octane with the aim to assess the impact of the individual site-site interactions and to find potential general regularities. To describe the interactions of n-alkanes, we use the TraPPE-UA force field and examine the effect of deviations from the Lorentz-Berthelot combining rule, both separately for the energy and length scaling parameters of the Lennard-Jones potential, and for their combined change. The results reveal the different impacts of both site-site interactions and distance and energy scaling parameters on the cross virial coefficient, which can potentially be used in force field development. An attempt is also made to find a scaling that could provide a uniform result.
AbstractList	The effect of combining rules on the second virial coefficient is systematically examined for a series of n-alkanes up to octane with the aim to assess the impact of the individual site-site interactions and to find potential general regularities. To describe the interactions of n-alkanes, we use the TraPPE-UA force field and examine the effect of deviations from the Lorentz-Berthelot combining rule, both separately for the energy and length scaling parameters of the Lennard-Jones potential, and for their combined change. The results reveal the different impacts of both site-site interactions and distance and energy scaling parameters on the cross virial coefficient, which can potentially be used in force field development. An attempt is also made to find a scaling that could provide a uniform result.
Author	Rouha, Michael Nezbeda, Ivo
Author_xml	– sequence: 1 givenname: Michael orcidid: 0000-0002-4227-4005 surname: Rouha fullname: Rouha, Michael organization: Institute of Chemical Process Fundamentals, Czech Academy of Sciences – sequence: 2 givenname: Ivo orcidid: 0000-0003-1882-0587 surname: Nezbeda fullname: Nezbeda, Ivo email: ivonez@icpf.cas.cz organization: Faculty of Science, J. E. Purkinje University
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CitedBy_id	crossref_primary_10_1016_j_fluid_2017_09_024 crossref_primary_10_1080_08927022_2019_1677903
Cites_doi	10.1103/RevModPhys.48.587 10.1016/0022-2860(82)85257-5 10.1098/rspa.1938.0173 10.1021/i160021a009 10.1021/jp1063935 10.1016/0378-3812(93)85079-2 10.1021/jp0710685 10.1021/jp981627v 10.1021/jp992459p 10.1080/00268970802471137 10.1016/j.molliq.2006.12.024 10.1021/jp012542o 10.1021/ja00334a030 10.1063/1.1623475 10.1039/tf9696502034 10.1016/j.fluid.2008.11.007 10.1080/00268979200100291 10.1021/jp984742e 10.1021/jp972543+ 10.1039/tf9686401447 10.1021/ja9621760 10.1103/PhysRevLett.92.220601 10.1063/1.3486085 10.1002/jcc.23823
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References	cit0011 cit0012 cit0019 cit0017 cit0015 Meira Soares V.A. (cit0016) 1972; 14 Brooks C.L. (cit0010) 1989 cit0013 cit0014 cit0022 cit0001 cit0023 cit0020 cit0021 Hirschfelder J.O. (cit0018) 1964 Frenkel D. (cit0009) 1997 cit0008 cit0006 cit0028 cit0007 cit0004 cit0026 cit0005 cit0027 cit0002 cit0024 cit0003 cit0025
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SubjectTerms	Alkanes combining rules corresponding-state scaling Lennard-Jones potential Lorentz-Berthelot rule n-alkane mixtures Scaling Second virial coefficient site-site interactions TraPPE force field Virial coefficients
Title	Second virial coefficients: a route to combining rules?
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