Solvent selection for extractive distillation using molecular simulation

Abstract This study examines a search for a new solvent for extractive distillation using molecular simulation, and the performance of the proposed extractive distillation processes using the solvents is compared to conventional processes. Unlike other solvent search procedures, the proposed solvent finding technique relies on a chemical structure similarity between the solvent and the extracted material without depending on a solvent database. Two new processes of benzene, toluene, and xylenes separation from naphtha reformate and propene/propane separation are compiled with the newly developed solvents for the performance examination. The simulation of the proposed extractive distillation processes demonstrates a significant performance improvement in energy saving and investment cost over conventional processes.