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

• 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; 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

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.

设计并制造了用于环境控制的原位观察的样品室，并为200℃下的X射线衍射实验制造，并且饱和条件不足（在200℃时期高达1.55 MPa），以研究矿物质蒸气等效和反应。设计用于更高温度和压力的设备可调查未饱和条件。示例：阳离子交换了纤维化晶石，碱金属离子的kunipia f，li+-cs+，碱基金属离子，mg2+-ba2+-ba2+和la3+用于调查阳离子的膨胀特性，可达1500000000000000范围。带有各种阳离子的蒙脱石的肿胀行为，以使温度愤怒高达150°分子模拟：我们制定了一个程序，以产生具有流体相表面的初始结构。分子动力学仿真程序MXORTO/MXDTRICL已针对非常大的系统进行了更新。使用这些程序在MPI并行PC系统上，具有超过50,000个原子系统的MD模拟是可能的。我们进行了计算，以得出H20的过量混合焓和扩散常数，以及在粘土矿物的层间区域中可交换的阳离子。使用这些程序，我们执行了一些多相复杂系统，例如带有边缘水/水溶液（NACL，CACL2等）的蒙脱石。蛇形矿物质 - 水/溶液系统。沸石表面 - ammonium气体系统的MD计算揭示了沸石结构中通道窗口和附近的铵分子的动态过程。分析：通过实验和分子仿真结果组合数据，我们分析了在各种物理条件下的结构变化和添加性行为之间的结构变化和添加性行为之间的关系。