2012
DOI: 10.1016/j.chemgeo.2012.09.048
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First-principles molecular dynamics study of stepwise hydrolysis reactions of Y3+ cations

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Cited by 16 publications
(7 citation statements)
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“…The amplitude reduction factor (S 0 2 ) accounts for processes that contribute to the X-ray absorption coefficient but not to the EXAFS (Roy et al 1997), and is determined by fitting a compound with similar molecular structure as the unknown. In our case, S 0 2 was determined by fixing the coordination of a low salinity solution, Sol6 (0.75 m HCl) at 30 ºC to eight oxygen atoms, because the structure of the Y(III) aqua ion has been well characterized by previous studies (Ikeda et al, 2005a;Ohta et al, 2008;Liu, X. et al, 2012;Lindqvist-Reis et al, 2000). A S 0 2 value of 0.73 was determined by refining the S , bond lengths and EXAFS Debye-Waller factors for this solution; this value is consistent with theoretical constraints (Roy et al 1997) and was used in all subsequent refinements.…”
Section: Exafsmentioning
confidence: 99%
“…The amplitude reduction factor (S 0 2 ) accounts for processes that contribute to the X-ray absorption coefficient but not to the EXAFS (Roy et al 1997), and is determined by fitting a compound with similar molecular structure as the unknown. In our case, S 0 2 was determined by fixing the coordination of a low salinity solution, Sol6 (0.75 m HCl) at 30 ºC to eight oxygen atoms, because the structure of the Y(III) aqua ion has been well characterized by previous studies (Ikeda et al, 2005a;Ohta et al, 2008;Liu, X. et al, 2012;Lindqvist-Reis et al, 2000). A S 0 2 value of 0.73 was determined by refining the S , bond lengths and EXAFS Debye-Waller factors for this solution; this value is consistent with theoretical constraints (Roy et al 1997) and was used in all subsequent refinements.…”
Section: Exafsmentioning
confidence: 99%
“…and a higher pH produces more hydroxyls in the complex ion. 41,42 The protonated tungstate ions are acidic species, which react more readily with the hydrolyzed La ions (a base) than [WO 4 ] 2− via neutralization reaction. The crystallization of pure La(OH) 3 at (13, 0.5) conforms to the above discussion and suggests that [WO 4 ] 2− exhibits negligible reactivity toward La(OH) 3 under highly alkaline conditions.…”
Section: Inorganic Chemistrymentioning
confidence: 99%
“…Johansson and Wakita (1985); Petrović et al (2016)). Molecular simulations in conjunction with advanced sampling methods indicate that in the absence of other ligands Y 3+ is coordinated by eight hydration water molecules (Ikeda et al, 2005a, b), whereas at high pH [Y(OH) 3 (H 2 O) 3 ] aq complexes are formed (Liu et al, 2012). The reported Y-O distance of 2.38 Å (Ikeda et al, 2005b) agrees with EXAFS and XANES measurements (Näslund et al, 2000;Lindqvist-Reis et al, 2000).…”
Section: Introductionmentioning
confidence: 52%