Density functional study of dendrimer molecules in solvents of varying quality

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dc.citation.articleNumber064904
dc.citation.issueNumber6
dc.citation.journalTitleThe Journal of Chemical Physics
dc.citation.volumeNumber149
dc.contributor.authorZhang, Yuchong
dc.contributor.authorParambathu, Arjun Valiya
dc.contributor.authorChapman, Walter G.
dc.date.accessioned2018-11-01T19:40:04Z
dc.date.available2018-11-01T19:40:04Z
dc.date.issued2018
dc.description.abstractModified inhomogeneous statistical associating fluid theory (iSAFT) density functional theory is extended to dendrimer molecules in solvents of varying quality. The detailed structures of isolated dendrimers in implicit solvent are calculated and have a semi-quantitative agreement with simulation results available in the literature. The dendrimers form dense-core structures under all conditions, while their radius of gyration follows different scaling laws. Factors that affect the quality of the solvent are systematically studied in the explicit solvent case. It is found that the solvent size, density, chemical affinity and temperature all play a role in determining a solvent to be good or poor. New molecular dynamics simulations are performed to validate the iSAFT results. Our results provide insight into the phase behavior of dendrimer solutions as well as guidance in practical applications.
dc.identifier.citationZhang, Yuchong, Parambathu, Arjun Valiya and Chapman, Walter G.. "Density functional study of dendrimer molecules in solvents of varying quality." <i>The Journal of Chemical Physics,</i> 149, no. 6 (2018) AIP Publishing: https://doi.org/10.1063/1.5035423.
dc.identifier.doihttps://doi.org/10.1063/1.5035423
dc.identifier.urihttps://hdl.handle.net/1911/103282
dc.language.isoeng
dc.publisherAIP Publishing
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.
dc.titleDensity functional study of dendrimer molecules in solvents of varying quality
dc.typeJournal article
dc.type.dcmiText
dc.type.publicationpublisher version
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