화학공학소재연구정보센터
Chemical Physics Letters, Vol.681, 80-85, 2017
Constant-potential molecular dynamics simulations on an electrode-electrolyte system: Calculation of static quantities and comparison of two polarizable metal electrode models
We investigated a Pt electrode-water molecules system by constant potential molecular dynamics simulations using two different models for electronically polarizable metal electrodes. Static quantities were calculated such as the number density profiles, electrostatic potential profiles, and the potential of mean force profiles for the approach of a Na+ to an electrode. The two models were compared to find out they give results in good agreement with each other. The electrostatic potential acting on the Na+ was also evaluated and decomposed to get insight into the importance of the interactions between a redox species and polarizable metal electrodes. (C) 2017 Elsevier B.V. All rights reserved.