Patent ID: 8725482

Claim:
A method of determining an estimated separation performance of a reticulated framework material for real gas molecules based upon one or more calculated pore characteristics for the reticulated framework material, the method comprising: a) extracting unit cell parameters and framework atom coordinates from a crystallographic dataset for a reticulated framework material; b) modeling the unit cell parameters and framework atom coordinates into a plurality of discrete grid points based on a selectable grid spacing ranging between 0.005 to 0.025 nm and all points there between; c) assigning each framework atom a radius, wherein the radius differs for each element and is defined for all possible chemical elements; d) mathematically inserting a probe into the plurality of discrete grid points; e) calculating the maximum probe size that can be placed at each grid point in the unit cell without overlapping with the radii of the framework atoms; f) identifying all clusters of connected grid points for probes of a chosen size and selecting from those clusters one or more spanning clusters having recorded grid points belonging on two side of a unit cell, wherein a pore-limiting diameter corresponds to the largest probe that is found to result in at least one spanning cluster; g) identifying a largest cavity diameter which is the largest probe that did not overlap with the radii of the framework atoms; and h) determining the estimated separation performance of the reticulated framework material for real gas molecules based upon the one or more calculated pore characteristics for the reticulated framework material without using equilibrium molecular dynamics.