| Autor: |
Martínez-Rivera, Jaime, Villada-Balbuena, Alejandro, Sandoval-Puentes, Miguel A., Egelhaaf, Stefan U., Méndez-Alcaraz, José M., Castañeda-Priego, Ramón, Escobedo-Sánchez, Manuel A. |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 11/21/2023, Vol. 159 Issue 19, p1-17, 17p |
| Abstrakt: |
A model system of identical particles interacting via a hard-sphere potential is essential in condensed matter physics; it helps to understand in and out of equilibrium phenomena in complex fluids, such as colloidal dispersions. Yet, most of the fixed time-step algorithms to study the transport properties of those systems have drawbacks due to the mathematical nature of the interparticle potential. Because of this, mapping a hard-sphere potential onto a soft potential has been recently proposed [Báez et al., J. Chem. Phys. 149, 164907 (2018)]. More specifically, using the second virial coefficient criterion, one can set a route to estimate the parameters of the soft potential that accurately reproduces the thermodynamic properties of a monocomponent hard-sphere system. However, real colloidal dispersions are multicomponent or polydisperse, making it important to find an efficient way to extend the potential model for dealing with such kind of many-body systems. In this paper, we report on the extension and applicability of the second virial coefficient criterion to build a description that correctly captures the phenomenology of both multicomponent and polydisperse hard-sphere dispersions. To assess the accuracy of the continuous potentials, we compare the structure of soft polydisperse systems with their hard-core counterpart. We also contrast the structural and thermodynamic properties of soft binary mixtures with those obtained through mean-field approximations and the Ornstein–Zernike equation for the two-component hard-sphere dispersion. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
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