| アイテムタイプ |
学術雑誌論文 / Journal Article(1) |
| 公開日 |
2024-09-06 |
| タイトル |
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タイトル |
An X-ray and neutron scattering study of aqueous MgCl2 solution in the gigapascal pressure range |
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言語 |
en |
| 言語 |
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言語 |
eng |
| 資源タイプ |
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資源タイプ識別子 |
http://purl.org/coar/resource_type/c_6501 |
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資源タイプ |
journal article |
| 著者 |
Yamaguchi Toshio
Fukuyama Nami
Yoshida Koji
Katayama Yoshinori
Machida Shin-ichi
Hattori Takanori
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| 抄録 |
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内容記述タイプ |
Abstract |
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内容記述 |
The structure of electrolyte solutions under pressure at a molecular level is highly needed for understanding the nature of ion solvation and association and an underlying mechanism in geological processes on the Earth, pressure-induced protein denaturation, and supercritical water technology. We report the structure of an aqueous 2 m (= mol kg-1) MgCl2 solution at pressures of 0.1 MPa (hereafter 0 GPa) to 4 GPa and temperatures of 300 to 500 K revealed by X-ray and neutron scattering combined with an empirical potential structure refinement (EPSR) calculations. The pressure and temperature dependence of the ion solvation and association and solvent water structure is discussed regarding pair correlation functions, coordination number distributions, angular distributions, and spatial density functions (3D structure). Mg2+ forms extended solvation shells; the first solvation shell is a six-fold octahedral coordination with about six water molecules at 0 GPa but about five water molecules and one Cl? due to the formation of the contact ion pairs in the GPa pressure range. The Cl? solvation shows a substantial change in the coordination number of a water oxygen atom from 8 at 0 GPa to 10 at 4 GPa. The coordination number of water oxygen atoms gradually increases from 4.6 at 0 GPa to 8.4 at 4 GPa. The results show that the solvent water transforms the tetrahedral network structure at 0 GPa to a densely packed structure accompanied by lengthening in the second neighbor OW-OW (water oxygen atom) distance from 4.53 to 5.8 A and the third neighbor one from 6.6 to 8.4 A. |
| 書誌情報 |
Liqiuds
巻 3,
号 3,
p. 288-302,
発行日 2023-09
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| 出版者 |
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出版者 |
MDPI |
| ISSN |
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収録物識別子タイプ |
ISSN |
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収録物識別子 |
1873-3166 |
| DOI |
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識別子タイプ |
DOI |
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関連識別子 |
10.3390/liquids3030019 |
