From Ideal Order to Real Disorder: Research Progress in Molecular Simulation of Porous Materials for CO₂ Adsorption
Main Article Content
Keywords
gas behavior MOF composites, s-PS, PIM-1
Abstract
This review investigated different methods with different simulations for gas adsorption simultaneously to display different mechanisms of gas adsorption in different material systems: gas adsorption, the influences of different morphologies and sizes in ZIF-8/PVDF are investigated with CG (Coarse-Grained ) Model; CG (Coarse-Grained) Model, the adsorption and diffusion behavior of CO2, CH4, N2 in interfacial systems composed of a polymer of intrinsic microporosity (PIM-1) and amorphous silica with GCMC (grand Canonical Monte Carlo) and MD (molecular dynamics) simulation is introduced systemically. The gas permeation behavior in the single crystal of syndiotactic polystyrene (s-PS) S-I form using the Amber force field is reported. Meanwhile, each system for gas separation with its properties is displayed in detail; furthermore, the similarities and differences among these methods are shown, and the results of each method are exhibited. For each system, the experimental process and data are shown together. Furthermore, the similarities and differences among these methods were shown. For each system, the experimental process and data were shown together. The results of each method are presented and discussed by comparing across different experimental systems, and further research perspectives are outlined to elucidate the various mechanisms governing gas behavior under different conditions.
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