Molecular Dynamics Simulations of CS2 Diffusion in the nanoporous of the Cu-BTC

The class of coordination polymers known as metal-organic frameworks (MOFs) has three-dimensional porous structures that are considered as a promising alternative to zeolites and other nanoporous materials for catalysis, adsorption, and separation applications. MOFs based on metal-oxide building blocks linked together with organic molecules have very stable structures with high porosity.1-3 In the present work a copper-based MOF was selected, the so-called CuBTC (BTC = benzene-1,3,5-tricarboxylate), also named HKUST-1 and initially developed by Chui et al.4 In this paper, we calculated dynamical properties such as Mean square displacement, self-diffusion coefficient and activation energy. Molecular dynamics simulations are performed to study the guest behavior at loading 20 and different temperatures (100, 200, 300, 400, and 500).