Article

Bridge function for the dipolar fluid from simulation.

CRMD, CNRS, Université d'Orléans, 1B rue de la Férollerie, 45071-Orléans Cedex, France.
The Journal of chemical physics (impact factor: 3.09). 04/2012; 136(15):154503. DOI:10.1063/1.4703899 pp.154503
Source: PubMed

ABSTRACT 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, Ω) 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, Ω) 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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Keywords

approximated bridge function theories
 
bridge function b(mnl)(r)
 
exact bridge function
 
intensive use
 
Monte Carlo simulation data
 
negative excess potential
 
non-spherically symmetric pair distribution function g(r
 
non-universal anisotropies
 
nonlinear water-like geometries
 
projections g(mnl)(r)
 
refined
 
simulation
 
simulation data analysis
 
valuable step
 

Joël Puibasset