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, .
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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.
|Title:||Amorphous silica modeled with truncated and screened Coulomb interactions: A molecular dynamics simulation study|
|Date:||21 September 2007|
|Journal or Publication Title:||Journal of Chemical Physics|
|In ISI Web of Science:||Yes|
|Keywords:||molecular dynamics computer simulation, Coulomb interactions, silica, Ewald sums|
|HGF - Research field:||Aeronautics, Space and Transport|
|HGF - Program:||Space|
|HGF - Program Themes:||W FR - Forschung unter Weltraumbedingungen|
|DLR - Research area:||Space|
|DLR - Program:||W FR - Forschung unter Weltraumbedingungen|
|DLR - Research theme (Project):||W - Vorhaben Materialwissenschaftliche Forschung (old)|
|Institutes and Institutions:||Institute of Materials Physics in Space|
|Deposited By:||Dr.rer.nat. Jürgen Horbach|
|Deposited On:||10 Dec 2007|
|Last Modified:||27 Apr 2009 14:31|
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