Data and code for "Molecular-to-reactor modelling of NaA zeolite membrane reactors for CO2-to-methanol: how the permeation closure changes the predicted benefit"

Simulation inputs, analysis scripts, isotherm and diffusivity tables, reactor-model code, result files and figure scripts supporting the manuscript of the same title (submitted to Separation and Purification Technology). Includes DFT cluster calculations, grand-canonical Monte Carlo and molecular dynamics of water in NaA zeolite, a two-dimensional axisymmetric membrane-reactor model with four permeation closures, and the combined uncertainty analysis. See README.md for contents, reproduction routes and the figure-to-script map.