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${it Ab initio}$ molecular dynamics study of polarization effects on ionic hydration in aqueous AlCl$$_{3}$$ solution

Ikeda, Takashi; Hirata, Masaru ; Kimura, Takaumi 

The solvation shell structure and dynamics of Al$$^{3+}$$ and Cl$$^{-}$$ in an aqueous solution of 0.8 M AlCl$$_{3}$$ are studied under ambient conditions by using ${it ab initio}$ molecular dynamics method. The solvation structures obtained from our ${it ab initio}$ simulations are in good agreement with the experimental ones for both Al$$^{3+}$$ and Cl$$^{-}$$. A detailed analysis of intramolecular geometry of hydration waters and dipole moments of the ingredients shows that the polarization has substantial effects on the structures and dynamics of both the cation and anion hydration shells. Implications to the metal hydrolysis of Al$$^{3+}$$ will also be given.

Language

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English

Journal

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Journal of Chemical Physics

Volume

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119

Number

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23

Pages

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p.12386 - 12392

Publication Year/Month

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2003/12

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Held date

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Patent information

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PDF

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Paper URL

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https://doi.org/10.1063/1.1627323

DOI for research data

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Keywords

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塩化アルミニウム水溶液; 水和構造; 分極; 第一原理分子動力学

Research Facility

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Press Release

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Article of JAEA R&D Review

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Cooperating Institute

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- Accesses

InCites™

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Percentile:78.96

Category:Chemistry, Physical

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