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

摘要

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.