An Integrated Modeling Platform For Screening CO² Capture Materials

Abstract

In this work, we have developed and demonstrated an end-to-end modeling framework for screening of solid sorbent materials for CO2 capture. The framework includes molecular simulations to estimate adsorption isotherm parameters, dynamic process modeling to compute the process-based figures of merit, and machine learning approaches to guide the selection of materials for screening. This framework is designed to enable accelerated discovery of solid sorbent materials for carbon capture.