Interaction between organic molecules and clay mineral surfaces

有机分子与粘土矿物表面之间的相互作用

• 批准号: 17340161
• 负责人: KAWAMURA Katsuyuki
• 金额: $ 5.18万
• 依托单位: Tokyo Institute of Technology
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (B)
• 财政年份: 2005
• 资助国家: 日本
• 起止时间: 2005 至 2006
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-17340161/
• 关键词: organo-clay; montmorillonite; molecular simulation; molecular dynamics method; intramolecular interaction; dihedral angle potential; x-ray diffraction; infrared absorption spectroscopy; 赤外分光法; 環境その場; 無機-有機相互作用; 分子軌道法; スメクタイト; エタノール

Experimental and theoretical research were performed to understand nano-structure, physico-chemical properties, and dynamical properties between organic molecules and clay mineral surfaces.Organo-montmorillonite clay was prepared by adsorption of trimethylammonium ion with long alkyl-chain with various compositions. Interlayer distance was measured using x-ray diffraction method, and the molecular configuration was analyzed using band shifts of v(sCH2) and v(asCH2) by means of FT-IR spectra. Increasing adsorption amount, the molecular configuration in interlayer region changes form laying mono-layer, to laying double layer, to laying 3 layer, and then to standing slantingly with large jump of interlayer distance.To analyze these data more precisely, we developed simulation method for composite systems of organic molecules and inorganic solids. The new functions were attached to MXDORTO/MXDTRICL system which was for inorganic systems built by the head investigator. The dihedral angle potential treatment code and some related functions were attached properly. The potential energy parameters for benzen (C6H6), naphthalene (C10H8), and anthracene (C14H10) were derived. The intramolecular vibrations of these molecules are well reproduced. By adding dihedral potential for alkan-chain, the program system can be applied to wide variety of organic and inorganic composite systems.

进行了实验和理论研究，以了解有机分子和粘土矿物质表面之间的纳米结构，物理化学特性以及动力学特性。通过吸附在长氨基烷基链中，通过吸附三甲基铵将具有各种组合物的三甲基铵来制备。使用X射线衍射法测量了层间距离，并通过FT-IR光谱使用V（SCH2）和V（ASCH2）的带偏移分析分子构型。增加吸附量，层间区域中的分子构型会变化形成单层铺设，将双层铺设到双层，再到铺设3层，然后以大的层间距离的巨大跳跃站立。为了更准确地分析这些数据，我们为有机分子和无机固体的复合系统开发了模拟方法。新功能附加到MXDORTO/MXDTRICL系统，该系统是由负责人调查员构建的无机系统。二面角电位治疗法规和一些相关功能已正确附加。得出了苯并（C6H6），萘（C10H8）和蒽（C14H10）的势能参数。这些分子的分子内振动得到了很好的再现。通过添加二面体潜力的烷链潜力，可以将程序系统应用于各种有机和无机复合系统。

项目成果

分子シミュレーション-現状と将来

分子模拟——现状与未来

• 发表时间: 2007
• 期刊: 応用物理 73・3
• 作者: 中井俊一;サフー ユービン;賞雅朝子;アリ アルシャット;河村 雄行
• 通讯作者: 河村 雄行

Diffusion with micro-sorption in bentonite : evaluation bymolecular dynamics and homogemzation analysis

膨润土中微吸附的扩散：通过分子动力学和均质化分析进行评估

• 发表时间: 2006
• 期刊: COMPUTATIONAL MECHANICS 37
• 作者: Prayongphan;S;Ichikawa;Y;Kawamura;K; et al.
• 通讯作者: K; et al.

Stability and equation of state of MgGe03 post-perovskite phas

MgGe03 后钙钛矿相的稳定性和状态方程

• 发表时间: 2005
• 期刊: American Moneralogist Vol.90
• 作者: Kei HIROSE;Katsuyuki KAWAMURA;Yasuo OHISHI;Shigehiko TATENO;Nagayoshi SATA
• 通讯作者: Nagayoshi SATA

ガラスと融体の分子動力学計算-その後

玻璃和熔体的分子动力学计算 - 那么

• 发表时间: 2007
• 期刊: New Glass 22
• 作者: A. Takamasa;S. Nakai;Y. V. Sahoo;T. Hanyu;Y. Tatsumi;M. Tejada;H. Kumagai;S. Umino;T. Sano;河村 雄行
• 通讯作者: 河村 雄行

Thermal expansion coefficient of yttria stabilized zirconia for various yttria contents

• DOI: 10.1016/j.ssi.2004.08.021
• 发表时间: 2005-02-14
• 期刊: SOLID STATE IONICS
• 影响因子: 3.2
• 作者: Hayashi, H;Saitou, T;Mori, M
• 通讯作者: Mori, M