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Title: 分子動力学シミュレーションによるスメクタイト層間水の構造と物性の研究
Other Titles: Study of molecular structure and properties of interlayer water in Na-beidellite by molecular dynamics simulations
Authors: 鈴木, 覚1 Browse this author
河村, 雄行2 Browse this author
Authors(alt): Suzuki, Satoru1
Kawamura, Katsuyuki2
Issue Date: 22-Mar-2006
Publisher: 北海道大学低温科学研究所
Journal Title: 低温科学
Journal Title(alt): Low temperature science
Volume: 64
Start Page: 71
End Page: 75
Abstract: The relationship between molecular structure and the water-clay interaction of interlayer water in sodium type smectite were discussed using molecular dynamics (MD) simulations based on the free flexible force field model. Two distinct bands were found at 3365 and 3500 cm-1 in the stretching vibrational spectrum of interlayer water. The former was assigned to the O-H bond that was not bound to the clay surface, while the latter was attributed to O-H vibrations bound to the clay surface through hydrogen bonding. The hydrogen bond distance (H...O distance) between water and the clay surface (H water ... O clay = 0.22 nm) was larger than that between water molecules (H water...O water = 0.19 nm). Detailed comparisons of simulation results with IR spectroscopic observations indicated good agreement.
Description: 1章 コンピュータシミュレーションが拓く水系物質研究のフロンティア
Type: bulletin (article)
Appears in Collections:低温科学 = Low Temperature Science > 第64巻

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