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- W4378711677 abstract "Structural and dynamical behavior of SO$_2$ 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$_2$. 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$_2$ 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$_2$ result from an interplay of guest-host interactions and the dimensionality and confinement geometry." @default.
- W4378711677 created "2023-05-30" @default.
- W4378711677 creator A5040060919 @default.
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- W4378711677 date "2023-05-25" @default.
- W4378711677 modified "2023-09-27" @default.
- W4378711677 title "Influence of orientational disorder in the adsorbent on the structure and dynamics of the adsorbate: MD simulations of SO$_2$ in ZSM-22" @default.
- W4378711677 doi "https://doi.org/10.48550/arxiv.2305.16428" @default.
- W4378711677 hasPublicationYear "2023" @default.
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