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.

设计并制作了一个用于环境控制原位观察的样品室，用于在200℃和欠饱和条件下（200℃高达1.55 MPa）进行X射线衍射实验，以研究矿物-蒸汽平衡和反应。设计更高的温度和压力来研究欠饱和和过饱和条件。实验：碱金属离子、Li+-Cs+、碱金属离子交换的阳离子蒙皂石、Kunipia F使用土金属离子、Mg2+-Ba2+ 和 La3+ 来研究阳离子在高达 150℃ 时的溶胀特性蒙皂石与各种阳离子在高达 150℃ 的温度范围内的溶胀行为分子模拟：我们编写了一个程序来产生初始的。分子动力学模拟程序 MXORTO/MXDTRICL 在 MPI 并行 PC 系统 MD 上使用这些程序进行了更新。使用这些程序，我们可以进行超过 50,000 个原子系统的模拟，以得出粘土矿物层间区域中 H2O 和可交换阳离子的过量混合焓和扩散常数。沸石表面-氨气系统的边缘水/水溶液（蛇纹石族矿物-水/溶液系统）。揭示了沸石结构中孔道窗口及其附近铵分子的动态过程。分析：结合实验数据和分子模拟结果，我们分析了各种物理化学条件下平衡和非平衡过程的结构变化与吸附行为之间的关系状况。

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。

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0
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Diffusion of nitrogen gas in ice Ih

DOI：
10.1016/j.cplett.2004.01.021
发表时间：
2004-02
期刊：
Chemical Physics Letters
影响因子：
2.8
作者：
T. Ikeda-Fukazawa;K. Kawamura;T. Hondoh
通讯作者：
T. Ikeda-Fukazawa;K. Kawamura;T. Hondoh

Kenji Tateishi, Douglas du Boulay, Nobuo Ishizawa, Katsuyuki Kawamura: "Structural disorder along the lithium diffusion pathway in cubically stabilized lithium manganese spinel"J.Solid State Chemistry. 174. 175-181 (2003)

Kenji Tateishi、Douglas du Boulay、Nobuo Ishizawa、Katsuyuki Kawamura：“立方稳定锂锰尖晶石中锂扩散途径的结构紊乱”J.Solid State Chemistry。

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0
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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》