Heterogeneous dynamics in nanoporous materials examined by molecular dynamics simulations -effects of modification of caged ion dynamics-
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Abstract
Abstract Molecular dynamics (MD) simulations of nano-porous lithium disilicate (Li2Si2O5) systems have been performed in previous work [Junko Habasaki, J. Chem. Phys., 145, 204503 (2016)], where importance of caged ion dynamics in porous materials was shown. The shape of the self-part of the Van Hove function and the non-Gaussian parameter clearly show a heterogeneous and non-Gaussian character of the dynamics in the porous system. In the present work, changes of characteristic times of the mean squared displacement are examined and from which the effects on the complicated dynamics of ions by introducing pores are shown.
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OpenAlex topics: Spectroscopy and Quantum Chemical Studies · Electrostatics and Colloid Interactions · Material Dynamics and Properties
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