Methods of separating molecules

Disclosed herein are new methods, machines, processes, and systems for separating molecules by determining better materials and process optimization conditions. As a result of these advances, this disclosure provides improved carbon dioxide capture, better flue gas treatments, and more efficient methods of purifying gases have been developed. Optimal sorbents can be obtained by using a computational screening method that selects microporous structures (e.g. zeolites and metal-organic frameworks) from a database of materials with the greatest potential for cost-effective separations. The disclosed methods are the first to consider both the size and shape of the adsorbent material. This is also the first disclosure to consider the process application and cost when selecting which material to use.