Gas membrane separation technology is widely applied in different industry processes because of its advantages relating to separation performance and economic efficiency. It is usually difficult and time consuming to determine the suitable membrane materials for specific industrial separation processes through traditional experimental research methods. Molecular simulation is widely used to investigate the microscopic morphology and macroscopic properties of materials, and it guides the improvement of membrane materials. This paper comprehensively reviews the molecular-level exploration of the dominant mechanism and influencing factors of gas membrane-based separation. The thermodynamics and kinetics of polymer membrane synthesis, the molecular interactions among the penetrated gases, the relationships between the membrane properties and the transport characteristics of different gases in the composite membrane are summarized and discussed. The limitations and perspectives of the molecular simulation method in the study of the gas membrane separation process are also presented to rationalize its potential and innovative applications. This review provides a more comprehensive reference for promoting the materials’ design and engineering application of the gas separation membrane.

Hydrophilic nanocomposite membranes have significant advantages in the separation of water vapor which is the core process in air dehumidification. This paper focuses on exploring the micro-mechanism of enhanced separation using graphene oxide–polyvinyl alcohol (GO–PVA) nanocomposite membranes. The sorption and diffusion behaviors of water vapor and nitrogen in GO–PVA membranes were investigated using molecular dynamics (MD) and Monte Carlo (MC) methods. The study showed that embedding GO into a PVA matrix results in a higher glass transition temperature and fractional free volume. The latter is believed to enhance the diffusivity of gas molecules in polymeric membranes. The interaction between the polymer chains and GO nanoparticles notably promotes the adsorption capacity of water vapor and inhibits nitrogen adsorption in the membrane. A water vapor permeance of 8844.07 Barrer and a separation factor of 3.53 could be achieved with the GO–PVA-0.5 membrane. The analysis confirmed that GO has the same effect on single gas and binary gas mixtures, i.e., increasing the water vapor permeability and selectivity. The calculated water vapor permeance of binary gas is 83% lower than that of single gas permeation. It is expected that this research could provide fundamentals for the optimization and synthesis of gas separation membranes.

In this study, robust and defect-free thin film composite (TFC) forward osmosis (FO) membranes have been successfully fabricated using ceramic hollow fibers as the substrate. Polydopamine (PDA) coating under controlled conditions is effective in reducing the surface pores of the substrate and making the substrate smooth enough for interfacial polymerization. The pure water permeability (A), solute permeability (B), and structural parameter (S) of the resultant FO membrane are 0.854 L·m–2·h−1·bar−1 (LMH/Bar), 0.186 L·m–2·h−1 (LMH), and 1720 µm, respectively. The water flux and reverse draw solute flux are measured using NaCl and proprietary ferric sodium citrate (FeNaCA) draw solutions at low and high osmotic pressure ranges. As the osmotic pressure increases, a higher water flux is obtained, but its increase is not directly proportional to the increase in the osmotic pressure. At the membrane surface, the effect of dilutive concentration polarization is much less serious for FeNaCA-draw solutions. At an osmotic pressure of 89.6 bar, the developed TFC membrane generates water fluxes of 11.5 and 30.0 LMH using NaCl and synthesized FeNaCA draw solutions. The corresponding reverse draw solute flux is 7.0 g·m–2·h−1 (gMH) for NaCl draw solution, but it is not detectable for FeNaCA draw solution. This means that the developed TFC FO membranes are defect-free and their surface pores are at the molecular level. The performance of the developed TFC FO membranes is also demonstrated for the enrichment of BSA protein.