Simulation Files and Computational Protocols For: Architecture-Dependent Humidity-Induced Transport Limitations in Porous Sorbents for Methyl Iodide Capture: A Molecular Dynamics Study

This Zenodo repository contains the molecular dynamics (MD) simulation input files, force-field parameters, molecular structures, computational scripts, and associated protocols used in the manuscript:“Architecture-Dependent Humidity-Induced Transport Limitations in Porous Sorbents for Methyl Iodide Capture: A Molecular Dynamics Study”submitted to Microporous and Mesoporous Materials.