Calculation of binding energies and radial distribution functions for diffusion of carbon disulfide in ITQ-7 zeolite

Nanoporous materials have general applications in chemical industry, but the pathway from laboratory synthesis and testing to practical use of nanoporous materials is noticeably challenging and requires fundamental understanding from the bottom up. With ever-growing computational resources, molecular simulations have become an essential tool for material characterization, screening and design. It is demonstrated that molecular-level studies can bridge the gap between physical and engineering sciences, unravel microscopic insights that are otherwise experimentally unreachable, and assist in the rational design of new materials1. Zeolites are multipurpose materials which are vital for a wide range of industries, because of their unique structural and chemical properties, which are the basis of applications in gas separation, ion exchange, and catalysis2. Zeolite as a nanoporous material consist of crystalline three-dimensionally connected SiO4 and Α1Ο4 tetrahedra, which encompass cavities comprising exchangeable cations and water molecules. The cations compensate the negative charges of the AlO4 components. In this study, diffusion of carbon disulfide in all-Siliceous zeolite (ITQ-7) have been simulated and quantities such as binding energy and radial distribution function have been calculated. ITQ-7 (structure type ISV) has a three-dimensional system of large pores. defined by windows containing 12 member rings of about 6 Å in diameter3. CS2, is very toxic and is harmful by inhalation of the vapor, skin absorption of the liquid, or ingestion4