Free-energies of Water-ions in Water Droplets on Commodity Polymers

free_energy_one_surface.xlsx: Summary of results from thermodynamic integration of ion addition to water droplets atop polymer surfaces.

free_energy_two_surface.xlsx: Summary of results from umbrella sampling on the ionic dipole within water channels formed between two polymer surfaces.

configuration_data.zip: Simulation configuration data files. Initial and final configurations are provided for each surface in LAMMPS data file format.

free_energy_one_surface.xlsx：聚合物表面上方水滴内离子添加过程的热力学积分（thermodynamic integration）结果汇总。
free_energy_two_surface.xlsx：双聚合物表面间形成的水通道内离子偶极子的伞形采样（umbrella sampling）结果汇总。
configuration_data.zip：模拟配置数据文件。各表面的初始与最终构型均以LAMMPS数据文件格式提供。