Physically-based Thermodynamic Models in Integrated Process and Molecular Design

We illustrate how a physically-based thermodynamic model can be used to solve the integrated process and solvent design problem. In particular, the usually required decomposition of the integrated problem into two subproblems, a solvent design and a process optimization, is largely avoided. Our Continuous Molecular Targeting ( CoMT-CAMD) method is applied to select a solvent for carbon dioxide pre-combustion capture. Molecular optimization is carried-out using a single objective function on the process costs. Physical properties of the proposed solvent are here predicted from the PC-SAFT model ( Perturbed-Chain Statistical Associating Fluid Theory).