Molecular dynamics simulation and preparation of vinyl modified polydimethylsiloxane membrane for pervaporation recovery of furfural

Abstract Furfural is an important platform chemical for fine chemicals, which has wide applications and market prospect. However, due to the low furfural concentration in the hydrolysis product of biomass, the separation of furfural from dilute aqueous solution is energy-consuming and challenging. Herein, an efficient-energy technology, pervaporation based on vinyl-modified polydimethylsiloxane (PDMS) membrane, is suggested for the separation of furfural. To investigate the effect of vinyl group on the pervaporation performance of PDMS membrane, a molecular dynamics (MD) simulation via Materials Studio was employed, where vinyl group displays beneficial effects. Thereafter, a series of vinyl-modified PDMS membranes with different vinyl group contents were fabricated by using vinyl triethoxysilane to crosslink PDMS. The membrane exhibits a separation factor of 49.1 and a furfural flux of 737.6 g m-2 h-1 for 3.0 wt% furfural aqueous solution at 65°C, which are improved by 20.5% and 37.2%, respectively, compared with those of the pristine PDMS membrane and conform with the expectation of MD simulation. This work proves the promising potential of MD simulation and vinyl group modification in preparing pervaporation membrane with high separation performance for furfural.