Thermodynamic perturbation theory for associating fluids with small bond angles: Effects of steric hindrance, ring formation, and double bonding

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dc.citation.firstpage52307en_US
dc.citation.journalTitlePhysical Review Een_US
dc.citation.volumeNumber87en_US
dc.contributor.authorMarshall, Bennett D.en_US
dc.contributor.authorChapman, Walter G.en_US
dc.date.accessioned2013-06-19T18:11:08Zen_US
dc.date.available2013-06-19T18:11:08Zen_US
dc.date.issued2013en_US
dc.description.abstractWe develop a comprehensive approach to model associating fluids with small bond angles using Wertheim's perturbation theory. We show theoretically and through Monte Carlo simulations that as bond angle is varied various modes of association become dominant. The theory is shown to be in excellent agreement with Monte Carlo simulation for the prediction of the internal energy, pressure, and fractions in rings and chains, double bonded over the full range of bond angles.en_US
dc.embargo.termsnoneen_US
dc.identifier.citationMarshall, Bennett D. and Chapman, Walter G.. "Thermodynamic perturbation theory for associating fluids with small bond angles: Effects of steric hindrance, ring formation, and double bonding." <i>Physical Review E,</i> 87, (2013) American Physical Society: 52307. http://dx.doi.org/10.1103/PhysRevE.87.052307.en_US
dc.identifier.doihttp://dx.doi.org/10.1103/PhysRevE.87.052307en_US
dc.identifier.urihttps://hdl.handle.net/1911/71334en_US
dc.language.isoengen_US
dc.publisherAmerican Physical Societyen_US
dc.rightsArticle 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.en_US
dc.titleThermodynamic perturbation theory for associating fluids with small bond angles: Effects of steric hindrance, ring formation, and double bondingen_US
dc.typeJournal articleen_US
dc.type.dcmiTexten_US
dc.type.publicationpublisher versionen_US
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