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Overlapping Associating Fluids with Directional Bonds in a Bulk and Near a Hard Wall: Monte Carlo Study

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Abstract

Two models have been used in these Monte Carlo simulations: the original model with an angular-dependent associative interaction and a model with an angular-averaged potential, which is better suited for simulation and computationaly more efficient. We show that in the homogeneous case under the same conditions, both models yield a nearly identical interparticle structure, but with a slightly different degree of dimerization. This causes differences between these models in the local density distribution of monomers and dimers when an inhomogeneity is present, though the resulting local total density distribution is found to be the same. The theoretical predictions based on Wertheim's theory of association are always closer to the simulation data for the model with the angular-averaged potential.

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Authors and Affiliations

  1. Department of Chemistry and Biochemistry, Brigham Young University, Provo, Utah, 84602

    Douglas Henderson & Andrij Trokhymchuk

  2. Direccion General de Servicios de Computo Academico, UNAM, Coyoacán, 04510, México D.F

    Ian Garcia

  3. Department for the Modelling of Physico-Chemical Processes, Faculty of Chemistry, MCS University, 20031, Lublin, Poland

    Stefan Sokołowski

  4. Instituto de Química, UNAM, Coyoacán, 04510, México D.F

    Andrij Trokhymchuk

Authors
  1. Douglas Henderson
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  2. Ian Garcia
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  3. Stefan Sokołowski
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  4. Andrij Trokhymchuk
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Henderson, D., Garcia, I., Sokołowski, S. et al. Overlapping Associating Fluids with Directional Bonds in a Bulk and Near a Hard Wall: Monte Carlo Study. Journal of Statistical Physics 100, 153–166 (2000). https://doi.org/10.1023/A:1018687611593

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  • DOI: https://doi.org/10.1023/A:1018687611593

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