The dot and line method: A long range correction to coulomb interaction in a cyl

2019-08-14 09:23:48

method line molecular dynamics Hong

责任者: Tang, Yuk Wai;Chan, Kwong Yu 单位: Department of Chemistry, University of Hong Kong, Hong Kong, Hong Kong 来源出处: Molecular Simulation,2004,30(1):63-70 摘要: The charge line (CL) method had been used in the past to represent the periodic charges in Monte Carlo simulations of ions in a cylindrical pore. In this method, there exists a possible singularity when the edge of the image line overlaps with an ion in the central cylinder. This singularity is more problematic for molecular dynamics when the force is evaluated. Molecular dynamics simulations with the CL method have not been reported in the literature. By replacing the first section of the image charge line with an image point, we show that the CL method can be improved and be applicable in the molecular dynamics simulation of electrolytes in a cylindrical geometry. The modified method is demonstrated to be effective by simulations of a high packing primitive model electrolyte, representing the state of a molten salt. 关键词: Molecular dynamics;Porous materials;Electrolytes;Electrochemistry;Reaction kinetics;Computer simulation;Coulomb interaction;Cylindrical pores;Nanopores