Thermodynamics of translational and rotational dynamics of C9 hydrocarbons in the pores of zeolite-beta

There has been a growing interest in the separation of aromatic hydrocarbon molecules from the petroleum stream using zeolite-based technologies. This led to numerous experimental and molecular simulation studies of the structural and dynamical properties of aromatic hydrocarbons under the confinement of microporous materials like zeolites. The understanding of the behavior of the isomers of the trimethylbenzene under confinement is crucial for their separation and purification from industrial streams. Here, we investigate the translational and rotational dynamics and associated thermodynamics of three isomers of trimethyl benzene, namely, 1,2,3-trimethyl benzene (1,2,3-TMB), 1,2,4-trimethyl benzene (1,2,4-TMB), and 1,3,5-trimethylbenzene (1,3,5-TMB) under the confinement of zeolite-beta (BEA) using molecular dynamics (MD) simulations. The trends in the diffusion coefficients of the TMB isomers