A Review on the Morphology and Material Properties of the Gas Separation Membrane: Molecular Simulation.

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.

Molecular simulation of enhanced separation of humid air components using GO-PVA nanocomposite membranes under differential pressures.

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.

Gypsum (CaSO4·2H2O) Scaling on Polybenzimidazole and Cellulose Acetate Hollow Fiber Membranes under Forward Osmosis.

We have examined the gypsum (CaSO4·2H2O) scaling phenomena on membranes with different physicochemical properties in forward osmosis (FO) processes. Three hollow fiber membranes made of (1) cellulose acetate (CA), (2) polybenzimidazole (PBI)/polyethersulfone (PES) and (3) PBI-polyhedral oligomeric silsesquioxane (POSS)/polyacrylonitrile (PAN) were studied. For the first time in FO processes, we have found that surface ionic interactions dominate gypsum scaling on the membrane surface. A 70% flux reduction was observed on negatively charged CA and PBI membrane surfaces, due to strong attractive forces. The PBI membrane surface also showed a slightly positive charge at a low pH value of 3 and exhibited a 30% flux reduction. The atomic force microscopy (AFM) force measurements confirmed a strong repulsive force between gypsum and PBI at a pH value of 3. The newly developed PBI-POSS/PAN membrane had ridge morphology and a contact angle of 51.42° ± 14.85° after the addition of hydrophilic POSS nanoparticles and 3 min thermal treatment at 95 °C. Minimal scaling and an only 1.3% flux reduction were observed at a pH value of 3. Such a ridge structure may reduce scaling by not providing a locally flat surface to the crystallite at a pH value of 3; thus, gypsum would be easily washed away from the surface.

Exploration of polyelectrolytes as draw solutes in forward osmosis processes.

The development of the forward osmosis (FO) process has been constrained by the slow development of appropriate draw solutions. Two significant concerns related to draw solutions are the draw solute leakage and intensive energy requirement in recycling draw solutes after the FO process. FO would be much attractive if there is no draw solute leakage and the recycle of draw solutes is easy and economic. In this study, polyelectrolytes of a series of polyacrylic acid sodium salts (PAA-Na), were explored as draw solutes in the FO process. The characteristics of high solubility in water and flexibility in structural configuration ensure the suitability of PAA-Na as draw solutes and their relative ease in recycle through pressure-driven membrane processes. The high water flux with insignificant salt leakage in the FO process and the high salt rejection in recycle processes reveal the superiority of PAA-Na to conventional ionic salts, such as NaCl, when comparing their FO performance via the same membranes. The repeatable performance of PAA-Na after recycle indicates the absence of any aggregation problems. The overall performance demonstrates that polyelectrolytes of PAA-Na series are promising as draw solutes, and the new concept of using polyelectrolytes as draw solutes in FO processes is applicable.