Multiscale Design of Ionic Liquid Solvents and CO2 Capture Processes for High-Pressure Point Sources

We introduce a multiscale modeling and an optimization framework for the simultaneous, integrated process and a molecular design of carbon capture systems from point sources. We use ionic liquid-based solvents, which have been proposed as environmentally benign and effective solvents for carbon capture. The thermophysical properties of the capture solvent are described by using perturbed-chain statistical associating fluid theory with a set of continuous molecular descriptors. At the macroscopic level, detailed and rigorous correlations are used for characterizing mass and heat transfer. The optimization of the resulting multiscale flowsheet model aims to minimize the total capture cost. An extensive case study considers a broad repertoire of point-source carbon capture scenarios (in terms of source characteristics and capture rate), proving the superiority of simultaneously and holistically designing the process and the solvent relative to existing results that rely on a single, fixed solvent.