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

• Published in: Fluid phase equilibria Vol. 463; pp. 106 - 113
• Main Authors: Wang, Runxi, Bi, Sheng, Presser, Volker, Feng, Guang
• Format: Journal Article
• Language: English
• 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

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...