Finite-size corrections in simulation of dipolar fluids

Luc Belloni 1 Joël Puibasset 2
1 LIONS - Laboratoire Interdisciplinaire sur l'Organisation Nanométrique et Supramoléculaire
NIMBE UMR 3685 - Nanosciences et Innovation pour les Matériaux, la Biomédecine et l'Energie (ex SIS2M)
Abstract : Monte Carlo simulations of dipolar fluids are performed at different numbers of particles N = 100-4000. For each size of the cubic cell, the non-spherically symmetric pair distribution function g(r,Ω) is accumulated in terms of projections gmnl(r) onto rotational invariants. The observed N dependence is in very good agreement with the theoretical predictions for the finite-size corrections of different origins: the explicit corrections due to the absence of fluctuations in the number of particles within the canonical simulation and the implicit corrections due to the coupling between the environment around a given particle and that around its images in the neighboring cells. The latter dominates in fluids of strong dipolar coupling characterized by low compressibility and high dielectric constant. The ability to clean with great precision the simulation data from these corrections combined with the use of very powerful anisotropic integral equation techniques means that exact correlation functions both in real and Fourier spaces, Kirkwood-Buff integrals, and bridge functions can be derived from box sizes as small as N ≈ 100, even with existing long-range tails. In the presence of dielectric discontinuity with the external medium surrounding the central box and its replica within the Ewald treatment of the Coulombic interactions, the 1/N dependence of the gmnl(r) is shown to disagree with the, yet well-accepted, prediction of the literature.
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Article dans une revue
Journal of Chemical Physics, American Institute of Physics, 2017, 147, pp.224110. 〈http://aip.scitation.org/doi/abs/10.1063/1.5005912〉. 〈10.1063/1.5005912〉
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Soumis le : mercredi 20 décembre 2017 - 16:54:23
Dernière modification le : jeudi 15 mars 2018 - 15:05:36

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Luc Belloni, Joël Puibasset. Finite-size corrections in simulation of dipolar fluids. Journal of Chemical Physics, American Institute of Physics, 2017, 147, pp.224110. 〈http://aip.scitation.org/doi/abs/10.1063/1.5005912〉. 〈10.1063/1.5005912〉. 〈cea-01669273〉

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