First and Second Hydration Shell of Ni2+ Studied by Molecular Dynamics Simulations

Egorov, Andrei V.; Komolkin, Andrei V.; Lyubartsev, Alexander P.; Laaksonen, Aatto

doi:10.1007/s00214-005-0050-8

Cited by 11 publications

(16 citation statements)

References 26 publications

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“…The values in Table 2 are in reasonable agreement with the value of rank-two rotational correlation time of 8 ps obtained for the HH vector in the first shell of the Ni 2+ ion through MD simulations at 298 K [40]. Also the distortional correlation time shortens at higher temperature; here, however, it is difficult to say how reasonable this temperature variation is, since the pseudorotation model is a clear oversimplification of the physical reality [28,29].…”

Section: Resultssupporting

confidence: 81%

Extensive NMRD studies of Ni(II) salt solutions in water and water–glycerol mixtures

Kowalewski

Egorov

Kruk

et al. 2008

Journal of Magnetic Resonance

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Section: Resultssupporting

confidence: 81%

Extensive NMRD studies of Ni(II) salt solutions in water and water–glycerol mixtures

Kowalewski

Egorov

Kruk

et al. 2008

Journal of Magnetic Resonance

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“…ps [38]. The corresponding quasielastic width, fwhm = 2h/τ 1 ≈ 9 μeV, is very close to the fwhm bound shown in Figure 10 at Q 2 =1.39 Å -2 , where the first term of eq.…”

Section: Slow Exchange Approximation For Ni-hectorite and Sm-hectoritesupporting

confidence: 79%

Hydration of Na⁺, Ni²⁺, and Sm³⁺in the Interlayer of Hectorite: A Quasielastic Neutron Scattering Study

et al. 2009

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Quasielastic neutron scattering experiments were performed with Na-hectorite, Ni-hectorite, and Sm-hectorite samples in order to find out whether Sm 3+ is present in the clay interlayer as a fully hydrated cation (outer-sphere complex), or, as it follows from neutron diffraction data analysis, it is dehydrated and bound to the clay surface (inner-sphere complex). The results obtained for the Sm-hectorite were compared with other interlayer cations: strongly hydrated Ni 2+ and relatively weakly hydrated Na+. It was found that water mobility in the Sm-hectorite sample is very close to the water mobility in Ni-hectorite. This is only possible if the Sm 3+ ion is fully hydrated. It was shown that water molecules hydrating Ni 2+ and Sm 3+ exhibit diffusion 2 mobility measurable with backscattering spectrometers. The diffusion coefficients of the exchangeable cations were found using the slow exchange approximations D Ni = (0.05 -0.14)x 10 -9 m 2 /s and D Sm = (0.04 -0.18) x 10 -9 m 2 /s.

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“…into the 11-hydrate structure is all the more remarkable given the substantial volumetric strain imposed by this large cation . Ab initio calculations on hydrated clusters of various divalent metal cations (Inada et al 2002;Remsungnen and Rode 2003;Armunanto et al 2003;Mohammed et al 2005;Rode et al 2005;Egorov et al 2006;Cauët et al 2010;Moin et al 2010) display an intriguing trend in the coordination number of the second hydration shells: Co 2? (15.9); Mn 2?…”

Section: Discussionmentioning

confidence: 99%

Cation substitution in synthetic meridianiite (MgSO4·11H2O) I: X-ray powder diffraction analysis of quenched polycrystalline aggregates

2012

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Meridianiite, MgSO 4 Á11H 2 O, is the most highly hydrated phase in the binary MgSO 4 -H 2 O system. Lower hydrates in the MgSO 4 -H 2 O system have end-member analogues containing alternative divalent metal cations (Ni 2? , Zn 2? , Mn 2? , Cu 2? , Fe 2? , and Co 2? ) and exhibit extensive solid solution with MgSO 4 and with one another, but no other undecahydrate is known. We have prepared aqueous MgSO 4 solutions doped with these other cations in proportions up to and including the pure end-members. These liquids have been solidified into fine-grained polycrystalline blocks of metal sulfate hydrate ? ice by rapid quenching in liquid nitrogen. The solid products have been characterised by X-ray powder diffraction, and the onset of partial melting has been quantified using a thermal probe. We have established that of the seven end-member metal sulfates studied, only MgSO 4 forms an undecahydrate; ZnSO 4 forms an orthorhombic heptahydrate (synthetic goslarite), MnSO 4 , FeSO 4 , and CoSO 4 form monoclinic heptahydrates (syn. mallardite, melanterite, bieberite, respectively), and CuSO 4 crystallises as the well-known triclinic pentahydrate (syn. chalcanthite). NiSO 4 forms a new hydrate which has been indexed with a triclinic unit cell of dimensions a = 6.1275(1) Å , b = 6.8628(1) Å , c = 12.6318(2) Å , a = 92.904(2)°, b = 97.678(2)°, and c = 96.618(2)°. The unit-cell volume of this crystal, V = 521.74(1) Å 3 , is consistent with it being an octahydrate, NiSO 4 Á8H 2 O. Further analysis of doped specimens has shown that synthetic meridianiite is able to accommodate significant quantities of foreign cations in its structure; of the order 50 mol. % Co 2? or Mn 2? , 20-30 mol. % Ni 2? or Zn 2? , but less than 10 mol. % of Cu 2? or Fe 2? . In three of the systems we examined, an 'intermediate' phase occurred that differed in hydration state both from the Mg-bearing meridianiite end-member and the pure dopant end-member hydrate. In the case of CuSO 4 , we observed a melanterite-structured heptahydrate at Cu/ (Cu ? Mg) = 0.5, which we identify as synthetic alpersite [(Mg 0.5 Cu 0.5 )SO 4 Á7H 2 O)]. In the NiSO 4 -and ZnSO 4 -doped systems we characterised an entirely new hydrate which could also be identified to a lesser degree in the CuSO 4 -and the FeSO 4 -doped systems. The Ni-doped substance has been indexed with a monoclinic unit-cell of dimensions a = 6.7488(2) Å , b = 11.9613(4) Å , c = 14.6321(5) Å , and b = 95.047(3)°, systematic absences being indicative of space-group P2 1 /c with Z = 4. The unit-cell volume, V = 1,176.59(5) Å 3 , is consistent with it being an enneahydrate [i.e. (Mg 0.5 Ni 0.5 )SO 4 Á9H 2 O)]. Similarly, the new Zn-bearing enneahydrate has refined unit cell dimensions of a = 6.7555(3) Å , b = 11.9834(5) Å , c = 14.6666(8) Å , b = 95.020(4)°, V = 1,182.77(7) Å 3 , and the new Febearing enneahydrate has refined unit cell dimensions of a = 6.7726(3) Å , b = 12.0077(3) Å , c = 14.6920(5) Å , b = 95.037(3)°, and V = 1,190.20(6) Å 3 . The observation that synthetic meridianiite can form in the pres...

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First and Second Hydration Shell of Ni2+ Studied by Molecular Dynamics Simulations

Cited by 11 publications

References 26 publications

Extensive NMRD studies of Ni(II) salt solutions in water and water–glycerol mixtures

Extensive NMRD studies of Ni(II) salt solutions in water and water–glycerol mixtures

Hydration of Na⁺, Ni²⁺, and Sm³⁺in the Interlayer of Hectorite: A Quasielastic Neutron Scattering Study

Cation substitution in synthetic meridianiite (MgSO4·11H2O) I: X-ray powder diffraction analysis of quenched polycrystalline aggregates

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First and Second Hydration Shell of Ni2+ Studied by Molecular Dynamics Simulations

Cited by 11 publications

References 26 publications

Extensive NMRD studies of Ni(II) salt solutions in water and water–glycerol mixtures

Extensive NMRD studies of Ni(II) salt solutions in water and water–glycerol mixtures

Hydration of Na+, Ni2+, and Sm3+in the Interlayer of Hectorite: A Quasielastic Neutron Scattering Study

Cation substitution in synthetic meridianiite (MgSO4·11H2O) I: X-ray powder diffraction analysis of quenched polycrystalline aggregates

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Hydration of Na⁺, Ni²⁺, and Sm³⁺in the Interlayer of Hectorite: A Quasielastic Neutron Scattering Study