2011 Fiscal Year Final Research Report
Structure and hydration of mineral crystal surfaces
| Project/Area Number |
21540493
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Petrology/Mineralogy/Science of ore deposit
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| Research Institution | Okayama University (2011)
Tokyo Institute of Technology (2009-2010) |
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Principal Investigator |
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| Project Period (FY) |
2009 – 2011
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| Keywords | 鉱物結晶 / 表面 / 吸着 / 水和 / 赤外吸収分光 / 分子シミュレーション / 分子動力学法 / 電子状態計算 |
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| Research Abstract |
[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.
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