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dc.contributor.authorMarshall, Bennett D.
Chapman, Walter G.
dc.date.accessioned 2013-05-16T18:41:43Z
dc.date.available 2014-05-17T05:10:09Z
dc.date.issued 2013
dc.identifier.citation Marshall, Bennett D. and Chapman, Walter G.. "Three new branched chain equations of state based on Wertheim's perturbation theory." The Journal of Chemical Physics, 138, (2013) American Institute of Physics: 174109. http://dx.doi.org/10.1063/1.4803023.
dc.identifier.urihttps://hdl.handle.net/1911/71218
dc.description.abstract In this work, we present three new branched chain equations of state (EOS) based on Wertheimメs perturbation theory. The first represents a slightly approximate general branched chain solution of Wertheimメs second order perturbation theory (TPT2) for athermal hard chains, and the second represents the extension of first order perturbation theory with a dimer reference fluid (TPT1-D) to branched athermal hard chain molecules. Each athermal branched chain EOS was shown to give improved results over their linear counterparts when compared to simulation data for branched chain molecules with the branched TPT1-D EOS being the most accurate. Further, it is shown that the branched TPT1-D EOS can be extended to a LennardヨJones dimer reference system to obtain an equation of state for branched LennardヨJones chains. The theory is shown to accurately predict the change in phase diagram and vapor pressure which results from branching as compared to experimental data for n-octane and corresponding branched isomers.
dc.language.iso eng
dc.publisher American Institute of Physics
dc.rights Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
dc.title Three new branched chain equations of state based on Wertheim's perturbation theory
dc.type Journal article
dc.contributor.funder Welch Foundation
dc.citation.journalTitle The Journal of Chemical Physics
dc.citation.volumeNumber 138
dc.embargo.terms 1 year
dc.type.dcmi Text
dc.identifier.doihttp://dx.doi.org/10.1063/1.4803023
dc.identifier.pmid 23656116
dc.identifier.grantID C-1241 (Welch Foundation)
dc.type.publication publisher version
dc.citation.firstpage 174109


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