著者

久保 文音 西澤 隼哉 深澤 倫子

出版者

日本コンピュータ化学会

雑誌

Journal of Computer Chemistry, Japan (ISSN:13471767)

巻号頁・発行日

vol.17, no.5, pp.202-203, 2018 (Released:2019-02-19)

参考文献数

6

被引用文献数

2

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To investigate the effects of adsorbed H2O on the surface structure of forsterite glass, we performed molecular dynamics calculations. The results show that the amplitudes of the thermal vibrations of atoms in forsterite surface decrease with H2O adsorption. Furthermore, it was found that MgOxHy units exist in the interface of forsterite glass and grown amorphous ice. The observed decrease in the amplitudes of thermal vibrations is attributed to formation of covalent bonds between Mg and oxygen in H2O. The interface structure of forsterite glass with amorphous ice has important implications for chemical evolution in interstellar spaces.