Pair structure of the hardsphere Yukawa fluid: An improved analytic method versus simulations

HEINEN, M.; HOLMQVIST, P.; ADOLFO J. BANCHIO; NÄGELE, G.

JOURNAL OF CHEMICAL PHYSICS

AMER INST PHYSICS

Año: 2011 vol. 134 p. 44532 - 44532

0021-9606

We present a comprehensive study of the equilibrium pair structure in fluids of nonoverlapping spheres interacting by a repulsive Yukawa-like pair potential, with special focus on suspensions of charged colloidal particles. The accuracy of several integral equation schemes for the static structure factor, S(q), and radial distribution function, g(r ), is investigated in comparison to computer simulation results and static light scattering data on charge-stabilized silica spheres. In particular,we show that an improved version of the so-called penetrating-background corrected rescaled mean spherical approximation (PB-RMSA) by Snook and Hayter [Langmuir 8, 2880 (1992)], referredto as the modified PB-RMSA (MPB-RMSA), gives pair structure functions which are in general in very good agreement with Monte Carlo simulations and results from the accurate but nonanalytical and therefore computationally more expensive Rogers-Young integral equation scheme. The MPB-RMSA preserves the analytic simplicity of the standard rescaled mean spherical (RMSA) solution. The combination of high accuracy and fast evaluation makes the MPB-RMSA ideally suited for extensive parameter scans and experimental data evaluation, and for providing the static input to dynamic theories. We discuss the results of extensive parameter scans  probing the concentration scaling of the pair structure of strongly correlated Yukawa particles, and we determine the liquidsolid coexistence line using the Hansen-Verlet freezing rule.