Mapping the Material-Property Space for Feasible Process Operation: Application to Combined Natural-Gas Separation and Storage

Abstract

A multiscale-optimization-based feasibility-mapping approach is introduced to identify the target properties of materials that would guarantee the desired process performance. The approach is successfully applied to screen a database of 178 known and 139 500 hypothetical zeolites to find materials that are most suited for the combined separation and storage (CSS) of natural gas. Maps of material properties that include the equilibrium adsorption loading and the Henry coefficients are obtained for feasible process operation subject to the constraints imposed. On the basis of these maps, materials with high methane-storage capacities but moderate Henry coefficients, such as SBN and h8124791, are found to be most suitable for CSS applications. The constraints imposed on the purity of stored methane and methane loss during the process operation influence the desired material properties. Beyond identifying feasibility, maps of constraint violations are constructed that can be useful in analyzing the effects of...