Computer simulation of dipolar fluids. Dependence of the dielectric constant on system size: a comparative study of Ewald sum and reaction field approaches

Computer simulation of dipolar fluids. Dependence of the dielectric constant on system size: a comparative study of Ewald sum and reaction field approaches

We report Monte Carlo calculations on a Stockmayer fluid ( μ*=1, T*=1, ρ*=0.8) using both Ewald sum (EW) and reaction field (RF) approaches. We investigate the dependence of dielectric constant on system size. This dependence is less marked for EW than for RF. However, for a given number of particle...

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Veröffentlicht in:The Journal of chemical physics 1986-08, Vol.85 (3), p.1502-1504
Hauptverfasser: GRAY, C. G, SAINGER, Y. S, JOSLIN, C. G, CUMMINGS, P. T, GOLDMAN, S
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Sprache:eng
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Condensed matter: electronic structure, electrical, magnetic, and optical properties
Dielectric properties of solids and liquids
Dielectrics, piezoelectrics, and ferroelectrics and their properties
Exact sciences and technology
Permittivity (dielectric function)
Physics
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container_end_page 1504
container_issue 3
container_start_page 1502
container_title The Journal of chemical physics
container_volume 85
creator GRAY, C. G
SAINGER, Y. S
JOSLIN, C. G
CUMMINGS, P. T
GOLDMAN, S
description We report Monte Carlo calculations on a Stockmayer fluid ( μ*=1, T*=1, ρ*=0.8) using both Ewald sum (EW) and reaction field (RF) approaches. We investigate the dependence of dielectric constant on system size. This dependence is less marked for EW than for RF. However, for a given number of particles the RF run time is substantially shorter. Both methods therefore offer some computational advantage. Overall, RF is to be preferred because of greater ease of programming.
doi_str_mv 10.1063/1.451189
format Article
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subjects Condensed matter: electronic structure, electrical, magnetic, and optical properties
Dielectric properties of solids and liquids
Dielectrics, piezoelectrics, and ferroelectrics and their properties
Exact sciences and technology
Permittivity (dielectric function)
Physics
title Computer simulation of dipolar fluids. Dependence of the dielectric constant on system size: a comparative study of Ewald sum and reaction field approaches
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