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，以了解有机分子与粘土矿物表面之间的纳米结构、物理化学性质和动力学性质。通过吸附不同组成的长烷基链三甲基铵离子制备有机蒙脱石粘土。使用X射线衍射法测量层间距离，并通过FT-IR光谱使用v(sCH2)和v(asCH2)的带位移分析分子构型。随着吸附量的增加，层间区域的分子构型发生变化，从铺设单层，到铺设双层，再到铺设三层，再到层间距离跳变较大的斜立。为了更精确地分析这些数据，我们开发了模拟方法用于有机分子和无机固体的复合体系。新功能附加到MXDORTO/MXDTRICL系统，该系统是由首席研究员构建的无机系统。正确附加了二面角电位处理代码和一些相关函数。推导了苯 (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。通过添加烷烃链的二面势，该程序系统可以应用于各种有机和无机复合体系。

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.

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

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

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