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Amorphous silica modeled with truncated and screened Coulomb interactions: A molecular dynamics simulation study

Carre, Antoine and Berthier, Ludovic and Horbach, Jürgen and Ispas, Simona and Kob, Walter (2007) Amorphous silica modeled with truncated and screened Coulomb interactions: A molecular dynamics simulation study. Journal of Chemical Physics, 127, 114512-1-114512-9.

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We show that finite-range alternatives to the standard long-range pair potential for silica by van Beest et al. [Phys. Rev. Lett. 64, 1955 (1990)] might be used in molecular dynamics simulations. We study two such models that can be efficiently simulated since no Ewald summation is required. We first consider the Wolf method, where the Coulomb interactions are truncated at a cutoff distance rc such that the requirement of charge neutrality holds. Various static and dynamic quantities are computed and compared to results from simulations using Ewald summations. We find very good agreement for r<sub>c</sub> ≈ 10 Å. For lower values of r<sub>c</sub>, the long-range structure is affected which is accompanied by a slight acceleration of dynamic properties. In a second approach, the Coulomb interaction is replaced by an effective Yukawa interaction with two new parameters determined by a force fitting procedure. The same trend as for the Wolf method is seen. However, slightly larger cutoffs have to be used in order to obtain the same accuracy with respect to static and dynamic quantities as for the Wolf method.

Item URL in elib:https://elib.dlr.de/52135/
Document Type:Article
Title:Amorphous silica modeled with truncated and screened Coulomb interactions: A molecular dynamics simulation study
AuthorsInstitution or Email of AuthorsAuthor's ORCID iDORCID Put Code
Carre, AntoineUniversität MainzUNSPECIFIEDUNSPECIFIED
Berthier, LudovicUniversite Montpellier IIUNSPECIFIEDUNSPECIFIED
Ispas, SimonaUniversite Montpellier IIUNSPECIFIEDUNSPECIFIED
Kob, WalterUniversite Montpellier IIUNSPECIFIEDUNSPECIFIED
Date:21 September 2007
Journal or Publication Title:Journal of Chemical Physics
Refereed publication:Yes
Open Access:No
Gold Open Access:No
In ISI Web of Science:Yes
Page Range:114512-1-114512-9
Keywords:molecular dynamics computer simulation, Coulomb interactions, silica, Ewald sums
HGF - Research field:Aeronautics, Space and Transport (old)
HGF - Program:Space (old)
HGF - Program Themes:W FR - Forschung unter Weltraumbedingungen (old)
DLR - Research area:Space
DLR - Program:W FR - Forschung unter Weltraumbedingungen
DLR - Research theme (Project):W - Vorhaben Materialwissenschaftliche Forschung (old)
Location: Köln-Porz
Institutes and Institutions:Institute of Materials Physics in Space
Deposited By: Horbach, Dr.rer.nat. Jürgen
Deposited On:10 Dec 2007
Last Modified:27 Apr 2009 14:31

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