Show simple item record

dc.contributor.authorKalyuzhnyi, Y.V.
Marshall, B.D.
Chapman, W.G.
Cummings, P.T.
dc.date.accessioned 2017-05-04T18:16:35Z
dc.date.available 2017-05-04T18:16:35Z
dc.date.issued 2013
dc.identifier.citation Kalyuzhnyi, Y.V., Marshall, B.D., Chapman, W.G., et al.. "Second-order resummed thermodynamic perturbation theory for central-force associating potential: Multi-patch colloidal models." The Journal of Chemical Physics, 139, no. 4 (2013) American Institute of Physics: https://doi.org/10.1063/1.4816128.
dc.identifier.urihttps://hdl.handle.net/1911/94163
dc.description.abstract We propose a second-order version of the resummed thermodynamic perturbation theory for patchy colloidal models with arbitrary number of multiply bondable patches. The model is represented by the hard-sphere fluid system with several attractive patches on the surface and resummation is carried out to account for blocking effects, i.e., when the bonding of a particle restricts (blocks) its ability to bond with other particles. The theory represents an extension of the earlier proposed first order resummed thermodynamic perturbation theory for central force associating potential and takes into account formation of the rings of the particles. In the limiting case of singly bondable patches (total blockage), the theory reduces to Wertheim thermodynamic perturbation theory for associating fluids. Closed-form expressions for the Helmholtz free energy, pressure, internal energy, and chemical potential of the model with an arbitrary number of equivalent doubly bondable patches are derived. Predictions of the theory for the model with two patches appears to be in a very good agreement with predictions of new NVT and NPT Monte Carlo simulations, including the region of strong association.
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 Second-order resummed thermodynamic perturbation theory for central-force associating potential: Multi-patch colloidal models
dc.type Journal article
dc.citation.journalTitle The Journal of Chemical Physics
dc.citation.volumeNumber 139
dc.citation.issueNumber 4
dc.type.dcmi Text
dc.identifier.doihttps://doi.org/10.1063/1.4816128
dc.identifier.pmid 23902021
dc.type.publication publisher version
dc.citation.articleNumber 044909


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record