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A molecular dynamics study of enhanced dynamics and self‐healing processes in nano‐porous lithium metasilicate systems
Author(s) -
Habasaki Junko
Publication year - 2020
Publication title -
international journal of applied glass science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.383
H-Index - 34
eISSN - 2041-1294
pISSN - 2041-1286
DOI - 10.1111/ijag.15511
Subject(s) - molecular dynamics , lithium (medication) , materials science , porosity , ion , diffusion , chemical physics , porous medium , nano , dynamics (music) , chemical engineering , composite material , thermodynamics , computational chemistry , chemistry , organic chemistry , physics , medicine , acoustics , engineering , endocrinology
Molecular dynamics (MD) simulations of porous lithium metasilicate (Li 2 SiO 3 ) systems have been done to clarify the mechanism of enhanced dynamics. In the porous lithium metasilicate system, enhancement of the diffusion coefficient of Li ions having the maximum in the medium density region is predicted in the NVE condition. Increasing of the diffusion coefficient occurred with decreasing density with rearrangement of coordination polyhedra, LiOx, and it means the importance of caging dynamics of ions. The formation of larger voids is observed after the maximum. Comparison of results of porous metasilicates and porous lithium disilicates revealed that how the contents of Li ions affected the dynamics of Li ions in porous systems. Self‐healing processes in NPT conditions after the runs in NVE conditions are also examined and structural changes during the healing processes are characterized.