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physics.chem-ph2024
Beyond Dielectrics: Interfacial Water Polarization Governs Graphene-Based Electrochemical Interfaces
Peiyao Wang, Gengping Jiang, Yuan Yan +4
Water molecules are traditionally regarded as passive dielectric media in electrochemical systems. In this work, we challenge this conventional perspective using molecular dynamics…
physics.chem-ph2021★ 1 cited
A Simple and Efficient Lattice Summation Method for Metallic Electrodes in Constant Potential Molecular Dynamics Simulation
Haoyu Li, Peiyao Wang, Jefferson Zhe Liu +1
The constant potential molecular dynamics simulation method proposed by Siepmann and Sprik and reformulated later by Reed (SR-CPM) has been widely employed to investigate the metal…