(218g) Ethane/Ethylene Separation by Simulated Moving Bed: From Molecular Simulations to Process Design

Ethylene (ethene) is the major worldwide industrial feedstock. Separation of paraffin/olefin mixtures, in particular ethane/ethylene and propane/propylene, involves huge distillation columns operated at a very high reflux ratio, one of the most energy consuming processes in chemical industry. Alternative technologies are Simulated Moving Bed (SMB) and Vacuum Swing Adsorption (VSA). In the perspective of ethane/ethylene separation by SMB, the choice of a suitable desorbent is a key issue. This study encompasses molecular simulation calculations for determination of adsorption parameters, whose results will be then used in a mathematical model for evaluating the performance of an SMB unit. Propane is proposed as a desorbent for separation of the mixture by data-driven simulations, in which calculations are made to predict properties with little or no input from experiment. This work is entirely done in silico, by using available force field parameters for the molecular simulations part, and reliable mathematical models for the SMB part. Experimental data are solely used for comparison with the molecular simulation results, which are subsequently expanded to calculate adsorption properties for separating the mixtures, without further experimental work.