There, we will reason some of the important differences in molecular modelling approaches, seeking to understand the nature of the (dis)agreement by exploring correlations in simulated CO2 and N2 uptakes. In section 3.3 we quantify the uncertainty between different FFs at the process-level. For this, we will utilise a number of figures and statistical measures to map process-level responses onto the underlying adsorption patterns. Finally, in sections 3.4 and 3.5, we explore potential pathways towards uncertainty mitigation in multiscale simulations of PSA-based CO2 capture processes and discuss future prospects for HTCS of materials.