Molecular dynamics (MD) simulations of complex electrochemical systems, such as ionic liquid supercapacitors, are increasingly including the constant potential method (CPM) to model conductive electrodes at specified potential difference, but the inclusion of CPM can be computationally expensive. We demonstrate the computational savings available in CPM MD simulations of ionic liquid supercapacitors when the usual non-periodic slab geometry is replaced with fully periodic boundary conditions. We show how a doubled cell approach, previously used in non-CPM MD simulations of charged interfaces, can be used to enable fully periodic CPM MD simulations. Using either a doubled cell approach, or a finite field approach previously reported by others, fully periodic CPM MD simulations produce comparable results to the traditional slab geometry simulations with a nearly double speed-up in computational time. Indeed, these savings can offset the additional cost of the CPM algorithm, resulting in periodic CPM MD simulations that are faster than the non-periodic, fixed-charge equivalent simulations for the ionic liquid supercapacitors studied here.
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College of Physical Science and Technology, Bohai University（渤海大学物理科学与技术学院）；Suzhou Laboratory（苏州实验室）；Chalmers University of Technology（查尔姆斯理工大学）；Department of Materials Science and Engineering, Westlake University（西湖大学材料科学与工程系）；School of Science, Harbin Institute of Technology, Shenzhen（哈尔滨工业大学（深圳）理学院）；Shenzhen Key Laboratory of Micro/Nano-Porous Functional Materials (SKLPM), Department of Materials Science and Engineering, Southern University of Science and Technology（南方科技大学材料科学与工程系微/纳孔功能材料深圳市重点实验室）；Department of Materials Science and Engineering, City University of Hong Kong（香港城市大学材料科学与工程系）
