Structure and thermodynamics of a mixture of patchy and spherical colloids: A multi-body association theory with complete reference fluid information

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dc.citation.articleNumber74904
dc.citation.issueNumber7en_US
dc.citation.journalTitleThe Journal of Chemical Physicsen_US
dc.citation.volumeNumber145en_US
dc.contributor.authorBansal, Arteeen_US
dc.contributor.authorAsthagiri, D.en_US
dc.contributor.authorCox, Kenneth R.en_US
dc.contributor.authorChapman, Walter G.en_US
dc.date.accessioned2017-06-05T19:27:05Z
dc.date.available2017-06-05T19:27:05Z
dc.date.issued2016en_US
dc.description.abstractA 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.en_US
dc.identifier.citationBansal, 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." <i>The Journal of Chemical Physics,</i> 145, no. 7 (2016) AIP Publishing LLC.: http://dx.doi.org/10.1063/1.4960985.
dc.identifier.doihttp://dx.doi.org/10.1063/1.4960985en_US
dc.identifier.urihttps://hdl.handle.net/1911/94779
dc.language.isoengen_US
dc.publisherAIP Publishing LLC.
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.titleStructure and thermodynamics of a mixture of patchy and spherical colloids: A multi-body association theory with complete reference fluid informationen_US
dc.typeJournal articleen_US
dc.type.dcmiTexten_US
dc.type.publicationpublisher versionen_US
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