COSMO-susCAMPD: Sustainable solvents from combining computer-aided molecular and process design with predictive life cycle assessment

Sustainable solvents are crucial for chemical processes and can be tailored to applications by Computer-Aided Molecular Process Design (CAMPD). Recent CAMPD methods consider not only economics but also environmental hazards impacts. However, holistic assessment needs address the complete life cycle of solvents. Here, we propose a framework integrating Life Cycle Assessment (LCA) from cradle-to-grave: COSMO-susCAMPD. The builds on COSMO-CAMPD method predictive design using COSMO-RS pinch-based process models. Cradle-to-grave LCA is enabled combining cradle-to-gate an artificial neural network with gate-to-grave inventory data applied in hybrid extraction-distillation process. results highlight need cradle-to-grave as objective function: Heuristics, economics, or lead suboptimal solvent choices. COSMO-susCAMPD thus enables LCA.