Polymer Membrane‐Based Pervaporation Process for Separating Organic Mixture by Molecular Simulation

Abstract The energy transition from fossil fuel to clean energy sources will lead to the market shrinkage of fuel oil (e.g., gasoline). Separating and transforming fuels to various chemicals is becoming an important research direction. Pervaporation (PV), as a typical membrane‐based separation process, provides a possible way to achieve the above goal. Deep understanding of permeation behavior of organics in polymers is of great importance in designing high‐performance PV membranes. In this work, a molecular dynamics (MD) method is applied to investigate the PV process for separating thiophene (an important sulfur‐containing chemical) from model gasoline mixture at the molecular level. The dissolution–diffusion process and the interaction between different components and membrane material are systematically studied. In addition, the swelling properties of the membrane which determine the stability of separation performance is also investigated at the mesoscopic scale by the dissipative particle dynamics (DPD) method. This work will provide direct insights into PV processes for separating organic mixtures.