A theoretical probe into the separation of CO2/CH4/N2 mixtures with polysulfone/polydimethylsiloxane-nano zinc oxide MMM

In the current investigation, molecular dynamics (MD) and Grand Canonical Monte Carlo (GCMC) simulation as remarkable and competent approaches have been employed for understanding structural and transport properties of MMMs in the realm of gas separation. The two commonly used polymers i.e. polysulfone (Psf) and polydimethylsiloxane (PDMS) as well as zinc oxide (ZnO) nanoparticle (NP) were used to carefully examine the transport properties of three light gasses (CO2, N-2 and CH4) through simple Psf, Psf/PDMS composite loaded by different amounts of ZnO NP. Also, the fractional free volume (FFV), X-ray diffraction (XRD), glass transition temperature (T-g), and Equilibrium density were calculated to scrutinize the structural characterizations of the membranes. Moreover, the effect of feed pressure (4-16 bar) on gas separation performance of simulated MMMs was investigated. Results obtained in different experiments showed a clear improvement in the performance of simulated membranes by adding PDMS to PSf matrix. The selectivity of studied MMMs was in the range from 50.91 to 63.05 at pressures varying from 4 to 16 bar for the CO2/N-2 gas pair, whereas the corresponding value for CO2/CH4 system was found to be in the range 27.27-46.24. For 6 wt% ZnO in 80%PSf + 20%PDMS membrane, high permeabilities of 78.02, 2.86 and 1.33 barrers were observed for CO2, CH4 and N-2 gases, respectively. The 90%PSf + 10%PDMS membrane with 2% ZnO had a highest CO2/N-2 selectivity value of 63.05 and its CO2 permeability at 8 bar was 57 barrer.

Automated summary

In this study, molecular dynamics (MD) and Grand Canonical Monte Carlo (GCMC) simulation techniques were used to investigate the structural and transport properties of gas separation membranes made of mixed matrix materials (MMMs). The transport properties of CO2, N-2, and CH4 through different Psf/PDMS composite membranes loaded with varying amounts of ZnO nanoparticles were examined. The addition of PDMS to the Psf matrix significantly improved the separation performance of the simulated membranes.