Molecular simulations of polyamide reverse osmosis membranes

The results of molecular dynamics simulations of FT30 polyamide reverse osmosis membranes solvated in aqueous solutions. The free energy of adsorption of both sodium and chloride ions and potential foulant molecules to the membrane interface, calculated from umbrella sampling are also included in the dataset. The simulations were performed using the iVEC facilities.本数据集收录了处于水溶液溶剂化环境中的FT30型聚酰胺反渗透膜的分子动力学模拟结果。此外，数据集还包含通过伞形采样（umbrella sampling）计算得到的钠离子、氯离子及潜在污垢分子在膜界面的吸附自由能。本模拟工作依托iVEC设施完成。