Systematic comparison of force fields for molecular dynamic simulation of Au(111)/Ionic liquid interfaces

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 b...

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Bibliographic Details
Published inFluid phase equilibria Vol. 463; pp. 106 - 113
Main Authors Wang, Runxi, Bi, Sheng, Presser, Volker, Feng, Guang
Format Journal Article
LanguageEnglish
Published Elsevier B.V 15.05.2018
Subjects
Au/ionic liquid interface
Differential capacitance
Force fields
Ion adsorption
Molecular dynamics
Molecular dynamics
Differential capacitance
Force fields
Ion adsorption
Au/ionic liquid interface
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Summary: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.
ISSN:0378-3812
1879-0224
DOI:10.1016/j.fluid.2018.01.024