Outer-surface processes dominate the overall mass transfer resistance in small crystals and ultra-thin membranes

The dataset contains input and output files from the molecular dynamics simulation in the study. The adsorption isotherm calculations were done with LAMMPS, while the rest of the simulations were performed with GROMACS. The concenctration-gradient driven MD simulations were performed in conjunction with PLUMED 2.本数据集包含本研究中分子动力学（molecular dynamics）模拟的输入与输出文件。 吸附等温线（adsorption isotherm）的计算采用LAMMPS完成，其余模拟工作均通过GROMACS开展。浓度梯度驱动的分子动力学模拟通过与PLUMED 2联用实现。