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dc.contributor.authorBansal, Artee
Asthagiri, D.
Cox, Kenneth R.
Chapman, Walter G.
dc.date.accessioned 2017-06-05T19:27:05Z
dc.date.available 2017-06-05T19:27:05Z
dc.date.issued 2016
dc.identifier.citation Bansal, Artee, Asthagiri, D., Cox, Kenneth R., et al.. "Structure and thermodynamics of a mixture of patchy and spherical colloids: A multi-body association theory with complete reference fluid information." The Journal of Chemical Physics, 145, no. 7 (2016) AIP Publishing LLC.: http://dx.doi.org/10.1063/1.4960985.
dc.identifier.urihttps://hdl.handle.net/1911/94779
dc.description.abstract A mixture of solvent particles with short-range, directional interactions and solute particles with short-range, isotropic interactions that can bond multiple times is of fundamental interest in understanding liquids and colloidal mixtures. Because of multi-body correlations, predicting the structure and thermodynamics of such systems remains a challenge. Earlier Marshall and Chapman [J. Chem. Phys. 139, 104904 (2013)] developed a theory wherein association effects due to interactions multiply the partition function for clustering of particles in a reference hard-sphere system. The multi-body effects are incorporated in the clustering process, which in their work was obtained in the absence of the bulk medium. The bulk solvent effects were then modeled approximately within a second order perturbation approach. However, their approach is inadequate at high densities and for large association strengths. Based on the idea that the clustering of solvent in a defined coordination volume around the solute is related to occupancy statistics in that defined coordination volume, we develop an approach to incorporate the complete information about hard-sphere clustering in a bulk solvent at the density of interest. The occupancy probabilities are obtained from enhanced sampling simulations but we also develop a concise parametric form to model these probabilities using the quasichemical theory of solutions. We show that incorporating the complete reference information results in an approach that can predict the bonding state and thermodynamics of the colloidal solute for a wide range of system conditions.
dc.language.iso eng
dc.publisher AIP Publishing LLC.
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 Structure and thermodynamics of a mixture of patchy and spherical colloids: A multi-body association theory with complete reference fluid information
dc.type Journal article
dc.citation.journalTitle The Journal of Chemical Physics
dc.citation.volumeNumber 145
dc.citation.issueNumber 7
dc.type.dcmi Text
dc.identifier.doihttp://dx.doi.org/10.1063/1.4960985
dc.identifier.pmid 27544123
dc.type.publication publisher version
dc.citation.articleNumber 074904


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