GC-NORM-based thermodynamic framework for evaluations of organic reactions involving carbon dioxide utilization

Abstract

Carbon emissions are one of the greatest challenges facing humanity. Carbon capture, utilization and storage offer solutions to achieving carbon neutrality, where computer-aided synthesis planning techniques enable the utilization of carbon dioxide through the design and evaluation of synthetic routes with the necessary thermodynamic properties. Nevertheless, the known thermodynamic property models have some limitations that make the planning of synthetic routes challenging. Therefore, the goal of this work is to provide a GC-NORM-based framework for the prediction of nine thermodynamic properties based on a comprehensive experimental dataset. The framework combines the group contribution method and norm indexes-based method for thermodynamic property predictions. These two methods complement each other, and both have acceptable regression results with R2 greater than 0.9 for most properties. Finally, the applications of the proposed framework are highlighted by organic reaction analyses for carbon dioxide utilizations involving the predictions of reaction heat and reaction equilibrium constant.