Study of the physicochemical and transport performance of neat Matrimid 5218 membrane with nanoparticles: A molecular dynamics simulation.

• Simulations using molecular dynamics and Monte Carlo were conducted to determine the membranes' gas transport characteristics. • An analysis of the morphological properties such as mechanical properties, cohesive energy density (CED), end-to-end distance, and solubility parameter (δ) of membranes has been conducted. • Various calculation modes were used in the MS software, including Sorption, Forcite, NVT, NPT, and Compass III. Our study employed Molecular dynamics (MD) simulations using BIOVIA Materials Studio 2021 software programs to analyze neat and mixed matrix membranes (MMMs) for their solubility behaviour, thermodynamics, mechanical properties, and separation properties. The d -space, followed by the Matrimid 5218 (MAT) membranes' amorphous state, was enhanced by adding particles to their structure. Furthermore, Calix[4]arene (CA) particles lead to improved membrane physicochemical properties, such as fractional free volume (FFV), glass transition temperature (Tg), Young's Modulus (E), shear modulus (G), and bulk modulus (B), which are indicators of improved thermal resistance and transport capacity. Besides, the N 2 , CH 4 , and CO 2 gases' transport properties and performance of membrane structures were analyzed in terms of their diffusivity, solubility, permeability, and selective behaviours. Based on MC simulations, increasing pressure results in a significant increase in gas adsorption, and CO 2 is more readily absorbed than N 2 or CH 4 , thanks to the robust interaction between the CO 2 molecule and membrane structures. There were significant improvements in the CO 2 permeability of MMMs filled with 0.75% CA particles compared to the neat MAT. Moreover, the MMMs were found to have improved selectivity in CO 2 /N 2 and CO 2 /CH 4 in comparison with neat membranes. Lastly, the measuring results of transport properties indicated that the MAT-CA (0.75%) membrane is proper for industrial applications, including the treatment of natural gas. [Display omitted] [ABSTRACT FROM AUTHOR]