Resummed thermodynamic perturbation theory for bond cooperativity in associating fluids with small bond angles: Effects of steric hindrance and ring formation
| dc.citation.articleNumber | 164101 | |
| dc.citation.issueNumber | 16 | en_US |
| dc.citation.journalTitle | The Journal of Chemical Physics | en_US |
| dc.citation.volumeNumber | 140 | en_US |
| dc.contributor.author | Marshall, Bennett D. | en_US |
| dc.contributor.author | Haghmoradi, Amin | en_US |
| dc.contributor.author | Chapman, Walter G. | en_US |
| dc.date.accessioned | 2017-05-24T16:33:35Z | |
| dc.date.available | 2017-05-24T16:33:35Z | |
| dc.date.issued | 2014 | en_US |
| dc.description.abstract | In this paper we develop a thermodynamicﾠperturbation theoryﾠfor two site associating fluids which exhibitﾠbondﾠcooperativity (system energy is non-pairwise additive). We include both steric hindrance andﾠringﾠformationﾠsuch that theﾠequation of stateﾠisﾠbondﾠangle dependent. Here, theﾠbondﾠangle is the angle separating the centers of the two association sites. As a test, newﾠMonte Carlo simulationsﾠare performed, and theﾠtheoryﾠis found to accurately predict the internal energy as well as the distribution of associated clusters as a function ofﾠbondﾠangle. | en_US |
| dc.identifier.citation | Marshall, Bennett D., Haghmoradi, Amin and Chapman, Walter G.. "Resummed thermodynamic perturbation theory for bond cooperativity in associating fluids with small bond angles: Effects of steric hindrance and ring formation." <i>The Journal of Chemical Physics,</i> 140, no. 16 (2014) AIP Publishing: http://dx.doi.org/10.1063/1.4871307. | |
| dc.identifier.doi | http://dx.doi.org/10.1063/1.4871307 | en_US |
| dc.identifier.uri | https://hdl.handle.net/1911/94377 | |
| dc.language.iso | eng | en_US |
| dc.publisher | AIP Publishing | |
| 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 | Resummed thermodynamic perturbation theory for bond cooperativity in associating fluids with small bond angles: Effects of steric hindrance and ring formation | en_US |
| dc.type | Journal article | en_US |
| dc.type.dcmi | Text | en_US |
| dc.type.publication | publisher version | en_US |
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