A Continuous Targeting Approach for Integrated Solvent and Process Design Based on Molecular Thermodynamic Models

Solvent properties and process behavior are highly interdependent. The integrated design of solvents and processes in a single optimization problem is, however, still prohibitive mainly due to the discrete nature of solvent selection. In this work, a framework for integrated solvent and process design is introduced using a continuous-molecular-targeting approach (CoMT-CAMD). Based on a detailed molecular-thermodynamic model, a hypothetical solvent is introduced in the process optimization problem. The properties of the hypothetical solvent are relaxed and continuously optimized along the process variables thus achieving the integrated design. In a second step, the hypothetical solvent is mapped onto real components. The framework is implemented using the PCP-SAFT equation-of-state and exemplified for the design of solvents for CO2 capture.