Data for the manuscript "Adsorption-Friction Mechanism Governs Gas Transport in Glassy and Rubbery Polymer Membranes" Contains Molecular Dynamics simulation files. File summary: 1. Four polymer membrane folders: PIM-1, KAUST, PDMS, PVDF2. Each polymer membrane consists: a) dryₘemₙvt. gro: Initial equilibrated membrane structure in vacuum (2D periodic) b) cvffₘem. top: Membrane topology (2D periodic) c) substrate. ndx: Index of fixed atoms (common for all gas-membrane and dry systems simulations) d) memₙvt. mdp: Gromacs simulation settings for NVT simulations of membrane in vaccum e) Eq: Folder containing files for equilibrium simulations f) Neq: Folder containing files for non-equilibrium simulation 3. Eq folders consists of different gas+membrane systems: H2, He, O2, N2, CH4, C2H6, CO2, and H2S Each gas folder contains: a) extraₐtmtyp. itp: Contains gas non-bonded force field parameters that is included in the topology file b) LIG. itp: Contains gas bonded force field parameters to be included in the topology file c) p_x: where x is the approximate equilibrium feed pressure within these folders: i) cvffₘem. top: force field file for gas+membrane system ii) memₙvt. gro: Final structure for sorption simulations. Note1: the total simulation time might be different from the mdp files, as the simulations are extended till steady-state is achieved. Note2: all simulations will use the common substrate. ndx file Note3: Same memₙvt. mdp is used for vacuum, sorption, diffusion, and friction. i) for diffusion: use nstxout = 100 ii) for friction: use nstxout = 1 4. Neq folder consists of different gas+membrane systems: H2, He, O2, N2, CH4, C2H6, CO2, and H2S Each folder contains: a) p_p system where pressure is controlled by CmuMD simulations using Plumed. within these folders: i) cvffₘem. top: force field file for gas+membrane system ii) memₙvtₚp. gro: Final structure for NEMD simulations. iii) plumedₚ4. dat: Plumed file for controlling the pressure. Note: Same memₙvt. mdp is used for permeation simulations. (Total time should be changed). Funding: Y. L. is thankful for the support from the National Alliance for Water Innovation (NAWI), funded by the U. S. Department of Energy, Office of Energy Efficiency and Renewable Energy (EERE), Industrial Efficiency and Decarbonization Office, under Funding Opportunity Announcement DE-FOA-0001905, and U. S. National Science Foundation (grant nos. 2345542 and 2404729). Any opinions, findings, conclusions, or recommendations expressed in this material are those of the authors and do not necessarily reflect the views of the U. S. Department of Energy or National Science Foundation. Support for this research was also provided by the University of Wisconsin–Madison, Office of the Vice Chancellor for Research and Graduate Education with funding from the Wisconsin Alumni Research Foundation. Competing interests: Authors declare that they have no competing interests.
Li et al. (Mon,) studied this question.