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Equilibrium and Reaction of Mineral-water interaction in upper crust

上地壳矿水相互作用的平衡与反应

基本信息

批准号：
14204051
负责人：
KAWAMURA Katsuyuki
金额：
$ 33.11万
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 (A)
财政年份：
2002
资助国家：
日本
起止时间：
2002 至 2004
项目状态：
已结题

来源：
https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-14204051/
关键词：
In-situ X-ray diffraction High temperature and pressure Molecular simulation Clay mineral Smectite Swelling property Zeolite Molecular dynamics method その場X線回折地殻層状けい酸塩鉱物 X線回折その場測定並列計算

项目摘要

A sample chamber for environment controlled in-situ observation was designed and made for x-ray diffraction experiments under 200℃, and under-saturated condition (up to 1.55 MPa at 200℃) to investigate mineral-vapor equilibrium and reactions. An apparatus for higher temperature and pressure was designed to investigate under-and over-saturated conditions.Experiments : Cation exchanged smectite, Kunipia F by alkali metal ion, Li+-Cs+, alkali earth metal ion, Mg2+-Ba2+ and La3+were used to investigate swelling property in terms of cations up to 150℃. The swelling behavior of smectite with various cations for temperature rage up to 150℃Molecular simulations : We made a program to produce initial structures having surfaces with fluid phase. Molecular dynamics simulation programs, MXORTO/MXDTRICL, were updated for the very large systems. Using these programs on MPI parallel PC systems, MD simulations with more than 50,000 atoms systems became possible. We performed calculations to derive excess mixing enthalpy and diffusion constant of H20 and exchangeable cations in interlayer region of clay minerals. Using these programs, we performed some multi-phase complex systems, such as smectite with edge-water/aqueous solution (NaCl,CaCl2 etc.). serpentine group minerals-water/solution systems. MD calculations of zeolite surface-ammonium gas system revealed the dynamic process of ammonium molecules at and near channel windows in zeolite structures.Analysis : Combining the data by experiments and molecular simulation results, we analyzed the relation between structural change and adsorption behavior with equilibrium and non-equilibrium processes under various physico-chemical conditions.

设计并制作了一个环境控制原位观测样品室，用于在200℃和欠饱和条件（200℃时压力高达1.55MPa）下进行X射线衍射实验，以研究矿物-蒸汽平衡和反应。设计了高温高压实验装置，研究了蒙脱石、Kunipia F、碱金属离子、Li ~+-Cs ~+、碱土金属离子、Mg ~（2+）-Ba ~（2+）、La ~（3+）等阳离子交换后的膨润土在150℃以下的溶胀性能。蒙皂石与不同阳离子在150℃温度范围内的溶胀行为分子模拟：我们编制了一个程序来产生具有流体相表面的初始结构。分子动力学模拟程序，MXORTO/MXDTRICL，更新的非常大的系统。在MPI并行PC系统上使用这些程序，超过50，000个原子系统的MD模拟成为可能。计算了H2O和可交换阳离子在粘土矿物层间区域的过量混合焓和扩散常数。使用这些程序，我们进行了一些多相复杂系统，如蒙脱石与边水/水溶液（NaCl，CaCl 2等）。蛇纹石类矿物-水/溶液系统。分子动力学计算揭示了铵分子在沸石结构中通道窗口及其附近的动力学过程。分析：结合实验数据和分子模拟结果，分析了在各种物理化学条件下，铵分子的结构变化与平衡和非平衡吸附行为的关系。

项目成果

期刊论文数量（14）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

Tsuchiya, T., K.Kawamura, O.Ohtaka, H.Fukui, T.Kikegawa: "Precise measurement of equation-of-state and elastic properties for GaN up to 16 GPa"Solid State Communications. 121. 555-559 (2002)

Tsuchiya, T.、K.Kawamura、O.Ohtaka、H.Fukui、T.Kikekawa：“精确测量高达 16 GPa 的 GaN 的状态方程和弹性特性”固态通信。

DOI：
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期刊：
影响因子：
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通讯作者：

Mayumi KANEKO, Shinsuke MATSUNO, Takeshi MIKI, Masanobu NAKAYAMA, Hiromasa IKUTA, Yoshiharu UCHIMOTO, Masataka WAKIHARA, Katsuyuki KAWAMURA: "Local structural studies of LiCryMn2-y04 cathode materials for Li-ion batteries."The Journal of Physical Chemistr

Mayumi KANEKO、Shinsuke MATSUNO、Takeshi MIKI、Masanobu NAKAYAMA、Hiromasa IKUTA、Yoshiharu UCHIMOTO、Masataka WAKIHARA、Katsuyuki KAWAMURA：“锂离子电池 LiCryMn2-y04 正极材料的局部结构研究。”《物理化学杂志》