Bridge function for the dipolar fluid from simulation

Abstract

International audienceThe exact bridge function of the Lennard-Jones dipolar (Stockmayer) fluid is extracted from Monte Carlo simulation data. The projections g mnl (r) onto rotational invariants of the non-spherically symmetric pair distribution function g(r,) are accumulated during simulation. Making intensive use of anisotropic integral equation techniques, the molecular Ornstein-Zernike equation is then inverted in order to derive the direct correlation function c mnl (r), the cavity function y mnl (r), the negative excess potential of mean force lny| mnl (r), and the bridge function b mnl (r) projections. b(r,) presents strong, non-universal anisotropies at high dipolar coupling. This simulation data analysis may serve as reference and guide for approximated bridge function theories of dipolar fluids and is a valuable step towards the case of more refined, nonlinear water-like geometries

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