低温科学 = Low Temperature Science;第64巻

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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

鈴木, 覚;河村, 雄行

Permalink : http://hdl.handle.net/2115/8317

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.
ナトリウム型スメクタイトの層間水の分子構造と鉱物--水相互作用の関係について分子動力学法により研究した.層間水の振動スペクトルは3365と3500cm-1にピークを持ち,赤外吸収測定結果とほぼ一致している.後者は粘土表面に向かって配向したO-H結合に帰属され,前者は配向していないO-H結合に帰属される.水素結合距離(H...O距離)は,水分子--粘土表面間(0.22nm)の方が水分子--水分子間(0.19nm)よりも長く,振動数との関係も調和的であった.

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