Please use this identifier to cite or link to this item: doi:10.22028/D291-28903
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Title: Systematic comparison of force fields for molecular dynamic simulation of Au(111)/Ionic liquid interfaces
Author(s): Wang, Runxi
Bi, Sheng
Presser, Volker
Feng, Guang
Language: English
Title: Fluid Phase Equilibria
Volume: 463
Startpage: 106
Endpage: 113
Publisher/Platform: Elsevier
Year of Publication: 2018
Publikation type: Journal Article
Abstract: Selecting the most suitable force field is a key to meaningful molecular dynamics (MD) simulation. To select the appropriate gold force field to model the Au(111)/ionic liquid interface, a systematic comparison of four different widely used force fields of gold and a typical carbon force field has been studied by MD simulations with constant potential method. We calculated the ion adsorption behavior and differential capacitance of interfaces between the gold electrode and ionic liquid 1-butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide ([PYR][TFSI]) in comparison with the experimental results and showed the effects on the solid-liquid interfaces from the van der Waals interaction, image force effect and cumulative ions. Based on the comparison between the results of simulations and experiments, we recommend two types of force fields to properly model the Au(111)/ionic liquid interfaces.
DOI of the first publication: 10.1016/j.fluid.2018.01.024
URL of the first publication:
Link to this record: hdl:20.500.11880/27811
ISSN: 1879-0224
Date of registration: 17-Sep-2019
Faculty: NT - Naturwissenschaftlich- Technische Fakultät
Department: NT - Materialwissenschaft und Werkstofftechnik
Professorship: NT - Prof. Dr. Volker Presser
Collections:SciDok - Der Wissenschaftsserver der Universität des Saarlandes

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