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Network Forming Fluids: Yukawa Square-Well m-Point Model

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Abstract

Thermal and connectivity properties of the Yukawa square-well m-point (YSWmP) model of the network forming fluid are studied using solution of the multidensity Ornstein-Zernike and connectedness Ornstein-Zernike equations supplemented by the associative mean spherical approximation (AMSA). The model is represented by the multicomponent mixture of Yukawa hard spheres with \(m_{s}^{a}\) square-well sites, located on the surface of each hard sphere. To validate the accuracy of the theory, computer simulation is used to calculate the structure, thermodynamic and connectivity properties of the one-component YSW4P version of the model which is compared against corresponding theoretical data. In addition, connectivity properties of the model were studied using Flory-Stockmayer (FS) theory. Predictions of the AMSA for the thermal properties of the model (radial distribution functions (RDF), internal energy, pressure, fractions of the particles in different bonding states) are in good agreement with computer simulation predictions. Similarly, good agreement was found for the connectedness RDF (CRDF), except for the statepoints located close to the percolation threshold, where the theory fails to reproduce the long-range behavior of the CRDF. Results of both theories (AMSA and FS) for the mean cluster size are reasonably accurate only at low degrees of association. Predictions of the FS theory for the percolation lines are in a good agreement with computer simulation predictions. AMSA predictions of percolation are much less accurate, where corresponding percolation lines are located at a temperatures approximately 25% lower then those calculated using computer simulation.

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Authors and Affiliations

  1. Institute for Condensed Matter Physics, Svientsitskoho 1, 79011, Lviv, Ukraine

    Y. V. Kalyuzhnyi & M. Holovko

  2. Department of Chemical Engineering, Vanderbilt University, Nashville, TN, 37235, USA

    C. R. Iacovella, H. Docherty & P. T. Cummings

  3. Faculty of Chemistry and Chemical Technology, University of Ljubljana, Aškerčeva 5, 1000, Ljubljana, Slovenia

    M. Holovko

  4. Center for Nanophase Material Sciences, Oak Ridge National Laboratory, Nanomaterials Theory Institute, Oak Ridge, TN, 37830, USA

    P. T. Cummings

Authors
  1. Y. V. Kalyuzhnyi
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  2. C. R. Iacovella
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  3. H. Docherty
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  4. M. Holovko
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  5. P. T. Cummings
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Correspondence to Y. V. Kalyuzhnyi.

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Kalyuzhnyi, Y.V., Iacovella, C.R., Docherty, H. et al. Network Forming Fluids: Yukawa Square-Well m-Point Model. J Stat Phys 145, 481–506 (2011). https://doi.org/10.1007/s10955-011-0264-1

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  • DOI: https://doi.org/10.1007/s10955-011-0264-1

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