Molecular Dynamics Investigation of the Potentiality of Zeolite NaY for Trimethylbenzene Isomer Separation: An Insight in Terms of Structure, Energetics, and Dynamics.

Isomers of trimethylbenzene (TMB) are the important constituent chemicals used in a variety of industrial applications, including the production of synthetic resins, insecticides, dyes, pigments, and pharmaceuticals. However, these applications require them in their purest form, mandating them to separate from their mixtures. Due to the similar physicochemical properties of the TMB isomers, traditional methods such as cryogenic distillation are very energy-expensive.