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    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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    Author
    Bansal, Artee
    Asthagiri, D.
    Cox, Kenneth R.
    Chapman, Walter G.
    Date
    2016
    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) http://dx.doi.org/10.1063/1.4960985.
    Published Version
    http://dx.doi.org/10.1063/1.4960985
    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.
    Type
    Journal article
    Citable link to this page
    http://hdl.handle.net/1911/94779
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    • Chemical and Biomolecular Engineering Publications [139]
    • Faculty Publications [3507]

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    Managed by the Digital Scholarship Services at Fondren Library, Rice University
    Physical Address: 6100 Main Street, Houston, Texas 77005
    Mailing Address: MS-44, P.O.BOX 1892, Houston, Texas 77251-1892