Temperature-dependent performance of zeolite/MOF hybrid membranes for CO₂ separation and water purification: A molecular dynamics study

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Molecular dynamics simulations are performed on zeolite/metal-organic framework hybrid membranes in this study to analyze CO₂-selective separation and water purification properties at 300–340 K. Temperature also yields considerable differences in the extent of all transport, adsorption, and fouling behaviors. The increase in temperature enhanced molecular mobility, with mean-squared displacements increasing from 379.32 to 483.09 Å 2 and the diffusion coefficient increasing from 12.97 to 14.34 Å 2 /fs. Adsorption increases with the number of atoms being adsorbed from 3134 at 300 K to 3303 at 340 K, resulting in a 5.3 % increase, while mass-transfer kinetics is responsible for the rise from 577.96 to 599.34 amu/fs. The improved water flux, from 12.21 to 22.51 atoms/fs, corresponded to an 84 % increase in purification performance. Still, it also increases the impurity ratio from 0.028 to 0.045, showing a decline in selectivity of about 61 %, and increased the fouling level from 1.40 % to 2.25 %, probably due to greater adhesion of impurities and thermally induced structural alterations. These outputs emphasize trade-offs arising from improved transport performance, with concomitant reductions in selectivity and fouling resistance. Understanding the behavior of hybrid membranes as a function of temperature would provide valuable information for optimizing operating conditions in gas separation and water purification. Future work will include determining pressure variations, interfacial dynamics, and structural changes, as these will improve scale-up, stability, and actual performance of these membranes under industrial conditions, including the execution of templates in a manufacturing environment.

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