Structure and hydration of mineral crystal surfaces

[红外吸收光谱]采用0次反射和5次反射的ATR-FTIR方法获得了不同温度和湿度下的原位红外光谱。在重力作用下，测量了ATR-金刚石晶体与矿物表面之间夹持水的光谱。[X射线衍射]用θ-θ型测角仪，以恒定的低角度入射X射线束，获得了吸附水和晶体表面的X射线衍射图。我们还在KEK-PF上进行了放射性测量，以获得晶体表面附近的水和碱金属卤化物水溶液中的原子分布。【分子模拟】使用本公司的原子间相互作用势模型和分子动力学程序MXDORTO/MXDTRICL，对上述实验的对应体系进行了分子动力学模拟，并对实验结果和计算结果进行了综合分析。

[Infrared absorption spectra] In situ infrared spectra under temperatures and humidity ware obtained by ATR-FTIR methods of 0ne and five reflections. Under stress using weights, the spectra of water pinched between ATR-diamond crystal and mineral surface were measured as function of weight.[X-ray diffraction] X-ray diffraction patterns of adsorbed water and crystal surface were obtain aθ-θtype goniometer with constant low angle incident x-ray beam. We also performed refractivity measurements at KEK-PF to obtain atom distributions in water and alkali halide aqueous solutions near crystal surfaces.[Molecular simulations] Molecular dynamics simulations of corresponding systems with the experiments above were carried out using our inter atomic potential models and the MD code, MXDORTO/MXDTRICL.We are performing combined analyses od experimental results and computations.