2004/10/27 by J. Largo, J. R. Solana, S. B. Yuste +1 · 3 citations
Engineering · Materials Science · Physics and Astronomy · #Block Copolymer Self-Assembly #Material Dynamics and Properties #Phase Equilibria and Thermodynamics #cond-mat.soft #cond-mat.stat-mech #physics.chem-ph
paper · pdf · doi:10.1063/1.1855312
published as J. Chem. Phys. 122, 084510 (2005) · 10 pages, 10 figures
arxiv created 2004/10/27 · openalex publication_date 2005/02/16 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
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< or =rhosigma(3)< or =0.8 and T(c)(lambda) less or approximately T less or approximately 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. 100, 3079 (1994); 100, 6665 (1994)] and the nonperturbative model proposed by two of us [S. B. Yuste and A. Santos, J. Chem. Phys. 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 works for long ranges and high densities.