Influence of orientational disorder in the adsorbent on the structure and dynamics of the adsorbate: MD simulations of SO in ZSM-22
arXiv:2305.16428 · doi:10.1016/j.ces.2023.119389
Abstract
Structural and dynamical behavior of SO molecules within ZSM22 is studied using MD simulations, to understand the influence of orientational disorder (OD) and intercrystalline spacing in ZSM22 as a function of adsorbate loading. Addition of inter-crystalline space provides connectivity of isolated pores in ZSM22 and is shown to suppress both translational and rotational motion of SO. We infer that geometry and dimensionality of the connecting space is an important factor in determining the effects of pore connectivity on the adsorbed species behavior. As a function of OD, decrease in self diffusion coefficient of SO in ZSM22 is observed. An increase in rotational correlation time t and a decrease in libration angle with OD is observed, due to the restriction imposed on the orientational freedom of the adsorbate by an increase in OD. The behavior of SO result from an interplay of guest-host interactions and the dimensionality and confinement geometry.
24 pages with 6 figures in the main text and 4 figures in the supplement appended at the end
References in corpus (3)
- Effects of Pore Connectivity and Tortuosity on the Dynamics of Fluids Confined in Sub-nanometer Pores
- Correlation between structure and dynamics of CO confined in Mg-MOF-74 and the role of inter-crystalline space: A molecular dynamics simulation study
- Role of Orientational Disorder in ZSM-22 in the Adsorption of SO