Static Dielectric Constant from Simulations Revisited: Fluctuations or External Field?

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F14%3A43897627" target="_blank" >RIV/60461373:22340/14:43897627 - isvavai.cz</a>
Result on the web
<a href="http://pubs.acs.org/doi/abs/10.1021/ct500025m" target="_blank" >http://pubs.acs.org/doi/abs/10.1021/ct500025m</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/ct500025m" target="_blank" >10.1021/ct500025m</a>

Result language
angličtina
Original language name
Static Dielectric Constant from Simulations Revisited: Fluctuations or External Field?
Original language description
We compare two methods - the fluctuation formula and the application of an external electric field - for determining the static relative permittivity (static dielectric constant) from molecular simulations in the Ewald dielectric boundary conditions. Weexpress both the systematic and statistical errors in terms of a dimensionless saturation (dielectric polarization reduced by its maximum) and show that both methods possess the same efficiency. Saturation in the fluctuation route depends on the number of particles and the permittivity of the surrounding medium, where a value of infinity (tinfoil) for the latter is usually reasonable but not necessarily optimum. Saturation in the external field route is easily controlled by the field intensity; hence, we develop an extrapolation scheme and apply it to several water models, specifically, nonpolarizable (SPC/E, TIP4P/2005, NE6) and polarizable (POL3, DC97, BK3). In addition, we discuss the Clausius?Mossotti approximation for the optical p
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
<a href="/en/project/GAP208%2F10%2F1724" target="_blank" >GAP208/10/1724: Molecular simulation studies of structure and dynamics of ice surfaces in the presence of impurities and atmospheric pollutants</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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