A new ridge integration method computes gas permeation rates through 2D membranes with about 100 potential energy evaluations, matching molecular dynamics within a factor of 1.5 for CH4, N2, and CO2 through graphdiyne.
A direct comparison of the MD results and the prediction methods is given in Figure 4a
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The Ridge Integration Method and its Application to Molecular Sieving, Demonstrated for Gas Purification via Graphdiyne Membranes
A new ridge integration method computes gas permeation rates through 2D membranes with about 100 potential energy evaluations, matching molecular dynamics within a factor of 1.5 for CH4, N2, and CO2 through graphdiyne.