2026-03-12T11:21:46Z https://it-hiroshima.repo.nii.ac.jp/oai

oai:it-hiroshima.repo.nii.ac.jp:02000067 2025-04-07T07:22:20Z 1:18:1743393394614

Comparison of local structure of amorphous tobermorite based on empirical and non-empirical molecular dynamics simulations Ikumi,KANEMASU, Satoshi,OHMURA application/pdf The local structures of amorphous tobermorite are studied using both classical and ab initio molecular dynamics（MD）simulations. The density obtained from the classical MD simulations is lower than that from the ab initio MD simulations. In the ab initio MD simulations, a higher numberof SiO4 tetrahedra is observed compared to the amorphous structure obtained from classical MD. Additionally, network structures consisting of SiO4 tetrahedra are observed. Furthermore, the Ca-O correlations resemble those found in the crystalline state. These features imply that the layered structure of crystalline tobermorite is partially retained in amorphous tobermorite. 広島工業大学 2025-03-14 eng departmental bulletin paper https://it-hiroshima.repo.nii.ac.jp/records/2000067 AA11599110 13469975 59 35 37 https://it-hiroshima.repo.nii.ac.jp/record/2000067/files/research59_035-037.pdf application/pdf 1.2 MB 2025-03-21