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arxiv: cond-mat/0410702 · v1 · submitted 2004-10-27 · ❄️ cond-mat.stat-mech · cond-mat.soft· physics.chem-ph

Pair correlation function of short-ranged square-well fluids

classification ❄️ cond-mat.stat-mech cond-mat.softphysics.chem-ph
keywords densitiesfluidslambdarangestheorychemcorrelationfunction
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We have performed extensive Monte Carlo simulations in the canonical (NVT) ensemble of the pair correlation function for square-well fluids with well widths $\lambda-1$ ranging from 0.1 to 1.0, in units of the diameter $\sigma$ of the particles. For each one of these widths, several densities $\rho$ and temperatures $T$ in the ranges $0.1\leq\rho\sigma^3\leq 0.8$ and $T_c(\lambda)\lesssim T\lesssim 3T_c(\lambda)$, where $T_c(\lambda)$ is the critical temperature, have been considered. The simulation data are used to examine the performance of two analytical theories in predicting the structure of these fluids: the perturbation theory proposed by Tang and Lu [Y. Tang and B. C.-Y. Lu, J. Chem. Phys. {\bf 100}, 3079, 6665 (1994)] and the non-perturbative model proposed by two of us [S. B. Yuste and A. Santos, J. Chem. Phys. {\bf 101}, 2355 (1994)]. It is observed that both theories complement each other, as the latter theory works well for short ranges and/or moderate densities, while the former theory does for long ranges and high densities.

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