Design of novel hybrid adsorption processes for CO2 capture using an integrated multi-scale modelling

A detailed multiscale model is presented for commercial/large scale solid-based capture systems. This study investigates the performance of solid adsorbents of the family of metal-organic frameworks (MOFs), namely Cu-BTC, Mg-MOF-74, and UTSA-16 at commercial scale, comparing with traditional zeolite 13X as the benchmark. We have developed a multiscale model that integrates molecular simulations with process model using Pressure/Vacuum Swing Adsorption (P/VSA) techniques. The optimal design, scheduling and operating conditions of these adsorbents was obtained while minimizing total cost and improving non-monetized Key Performance Indicators (KPIs) such as productivity, selectivity, working capacity and energy consumption obtained in global sensitivity analyses. A key finding from this study is that using specific KPIs for the evaluation of adsorbents is sometimes misleading as the overall performance depends on dynamics operating conditions at cyclic steady state, material cost, among others.