Jing Ma

Molecular simulations reveal ionic-liquid-regulated interfacial coordination reconstruction of uranyl( vi ) species during extraction by TBP.

In this work, a molecular simulation method was used to study the adsorption of seven combustion products (CO₂, H₂O, SO₂, N₂, O₂, NO and NO₂) on three zeolites with different topological structures (4A, MIF and MOR). Adsorption isotherms of pure components and mixtures at a wide range of temperatures (253–333 K) were calculated using the Monte Carlo method, obtaining equilibrium parameters including the adsorption capacity, adsorption heat and energy distribution. The calculation results indicated that 4A zeolite with more micropores has a stronger adsorption performance for CO₂. The presence of water significantly reduced the CO₂ capture efficiency of the three zeolites, and the CO₂ adsorption amount decreased by more than 80%. Adsorption kinetics was studied using the molecular dynamic (MD) method, MFI and MOR, with channel-type pore structures exhibiting stronger gas diffusion performance, though their separation efficiency was not high. A 4A zeolite has the potential for kinetic separation of CO₂.