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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.

Open-cell metal foams exhibit distinctive advantages in fluid control and heat transfer enhancement in thermal and chemical engineering. The thermofluidic transport characteristics at pore scale such as topological microstructure and morphological appearance significantly affect fluid flow and conjugated heat transfer in open-cell metal foams, important for practically designed applications. The present study employed an idealized tetrakaidecahedron unit cell (UC) model to numerically investigate the transport properties and conjugated heat transfer in highly porous open-cell metal foams (porosity--0.95). The effects of foam ligaments and nodes (size and cross-sectional shape) on thermal conduction, fluid flow, and conjugated heat transfer were particularly studied. Good agreement was found between the present predictions and the results in open literature. The effective thermal conductivity was found to decrease with increasing node-size-to-ligament ratio, while the permeability and volume-averaged Nusselt number were increased. This indicated that the effects of node size and shape upon thermofluidic transport need to be considered for open-cell metal foams having high porosities. [ABSTRACT FROM AUTHOR]