A perturbation density functional theory for the competition between inter and intramolecular association
| dc.citation.articleNumber | 154103 | en_US |
| dc.citation.issueNumber | 15 | en_US |
| dc.citation.journalTitle | The Journal of Chemical Physics | en_US |
| dc.citation.volumeNumber | 136 | en_US |
| dc.contributor.author | Marshall, Bennett D. | en_US |
| dc.contributor.author | García-Cuéllar, Alejandro J. | en_US |
| dc.contributor.author | Chapman, Walter G. | en_US |
| dc.date.accessioned | 2017-05-03T16:12:49Z | en_US |
| dc.date.available | 2017-05-03T16:12:49Z | en_US |
| dc.date.issued | 2012 | en_US |
| dc.description.abstract | Using the framework of Wertheim's thermodynamic perturbation theory we develop the first density functional theory which accounts for intramolecular association in chain molecules. To test the theory new Monte Carlo simulations are performed at a fluid solid interface for a 4 segment chain which can both intra and intermolecularly associate. The theory and simulation results are found to be in excellent agreement. It is shown that the inclusion of intramolecular association can have profound effects on interfacial properties such as interfacial tension and the partition coefficient. | en_US |
| dc.identifier.citation | Marshall, Bennett D., García-Cuéllar, Alejandro J. and Chapman, Walter G.. "A perturbation density functional theory for the competition between inter and intramolecular association." <i>The Journal of Chemical Physics,</i> 136, no. 15 (2012) AIP Publishing LLC: https://doi.org/10.1063/1.3703015. | en_US |
| dc.identifier.doi | https://doi.org/10.1063/1.3703015 | en_US |
| dc.identifier.uri | https://hdl.handle.net/1911/94127 | en_US |
| dc.language.iso | eng | en_US |
| dc.publisher | AIP Publishing LLC | en_US |
| 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. | en_US |
| dc.title | A perturbation density functional theory for the competition between inter and intramolecular association | 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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