Sample simulation files underlying the publication: Computation of Electrical Conductivities of Aqueous Electrolyte Solutions: Two Surfaces, One Property

Sample simulations files used for publication titled "Computation of Electrical Conductivities of Aqueous Electrolyte Solutions: Two Surfaces, One Property". In this work, the electrical conductivity of NaCl (aq) and KCl (aq) are calculated using molecular simulations with scaled charge force fields. The in- and output files in this dataset are applicable for the data points indicated as "Delft" in the main manuscript and are computed using Lammps (version June 2018) with the OCTP plugin. For more detailed information, please read the README files for more information and refer to the main manuscript for more details: https://pubs.acs.org/doi/10.1021/acs.jctc.3c00562

本数据集包含为发表题为《水溶液电解质溶液电导率的计算：双界面，同一特性》的论文所制备的示例模拟文件。在该项研究中，研究人员借助搭载缩放电荷力场（scaled charge force fields）的分子模拟（molecular simulations）方法，计算了氯化钠水溶液（NaCl (aq)）与氯化钾水溶液（KCl (aq)）的电导率。本数据集收录的输入与输出文件，对应正稿中标注为“代尔夫特（Delft）”的全部数据点，其计算采用Lammps（2018年6月版本）与OCTP插件完成。如需获取更详细的信息，请参阅相关README文件；更多细节可参考主论文：https://pubs.acs.org/doi/10.1021/acs.jctc.3c00562