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Article Dans Une Revue Journal of Chemical Physics Année : 2012

Bridge function for the dipolar fluid from simulation

Résumé

The 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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Dates et versions

hal-02110035 , version 1 (26-11-2019)

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  • HAL Id : hal-02110035 , version 1

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Joël Puibasset, Luc Belloni. Bridge function for the dipolar fluid from simulation. Journal of Chemical Physics, 2012, 136. ⟨hal-02110035⟩
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