USING COMPUTER SIMULATION FOR RANKING MATERIALS FOR POST COMBUSTION CARBON CAPTURE

Ranking materials for post combustion carbon capture by characterizing sorbent materials with a molecular model workflow that generates microscopic figures of merit for materials by microscopic properties; and evaluating the materials from the molecular model workflow with a process model workflow that generates macroscopic figures of merit for process steps of a carbon recovery process. The materials for applicability as a sorbent material are ranked using a combined microscopic performance and macroscopic process feasibility generator that ranks the materials according to the microscopic figures of merit for materials and the macroscopic figures of merit for the process steps.