Inverse design of pore wall chemistry to control solute transport and selectivity

This dataset accompanies the article \"Inverse Design of Pore Wall Chemistry To Control Solute Transport and Selectivity\" (https://doi.org/10.1021/acscentsci.2c01011). The article demonstrates that a molecular simulation-coupled genetic algorithm optimization can design chemically patterned nanopores to enhance rejection of small, neutral solutes such as boric acid. This dataset contains data necessary for recreating the figures in the main text and supporting information. , Refer to the Methods section of https://doi.org/10.1021/acscentsci.2c01011., Any text editor will open the files (all are CSV files).

本数据集配套发表于论文《调控溶质输运与选择性的孔壁化学反设计》（https://doi.org/10.1021/acscentsci.2c01011）。该研究表明，耦合分子模拟与遗传算法的优化策略可设计出具有化学图案化结构的纳米孔，以增强对硼酸等小型中性溶质的截留性能。本数据集包含复现论文正文及补充材料中所有图表所需的全部数据。请参阅上述论文的方法章节。所有文件均为CSV格式，可通过任意文本编辑器打开。