Water characteristics depend on the ionic environment. Thermodynamics and modelisation of the aquo ions

David, F.; Vokhmin, V. G.; Ionova, G. V.

doi:10.1016/s0167-7322(01)00106-4

Cited by 121 publications

(129 citation statements)

References 19 publications

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“…In a lot of models, metal cation has different radii depending on the number of water molecules in order to reproduce experimental results. 28,35 We can attribute this lengthening to the induced and permanent ligand dipole repulsion.…”

Section: Comparison With Ab Initio Calculationsmentioning

confidence: 98%

Can we understand the different coordinations and structures of closed‐shell metal cation‐water clusters?

Derepas¹,

Soudan²,

Brenner³

et al. 2002

J Comput Chem

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We present a model potential for studying M(q+)(H(2)O)(n=1,9) clusters where M stands for either Na(+), Cs(+), Ca(2+), Ba(2+), or La(3+). The potential energy surfaces (PES) are explored by the Monte Carlo growth method. The results for the most significant equilibrium structures of the PES as well as for energetics are favorably compared to the best ab initio calculations found in the literature and to experimental results. Most of these complexes have a different coordination number in cluster compared to experimental results in solution or solid phase. An interpretation of the coordination number in clusters is given. In order to well describe the transition between the first hydration sphere and the second one we show that an autocoherent treatment of the electric field is necessary to correctly deal with polarization effects. We also explore the influence of the cation properties (charge, size, and polarizability) on both structures and coordination number in clusters, as well as the meaning of the second hydration sphere. Such an approach shows that the leading term in the interaction energy for a molecule in the second hydration sphere is an electrostatic attraction to the cation and not a hydrogen bond with the water molecules in the first hydration sphere.

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Section: Comparison With Ab Initio Calculationsmentioning

confidence: 98%

Can we understand the different coordinations and structures of closed‐shell metal cation‐water clusters?

Derepas¹,

Soudan²,

Brenner³

et al. 2002

J Comput Chem

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show abstract

“…As a result the effective radius of the hydrated ion is increased. David et al (2001) concluded that the hydrated radius is determined by the charge density and the crystal radius of the central ion. Having higher charge density, the smaller ions hold the water molecules more strongly.…”

Section: Retention Mechanism Ii: Size Exclusionmentioning

confidence: 99%

Removal of fluoride and uranium by nanofiltration and reverse osmosis: A review

2014

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“…It is believed that Mg 2+ has the smallest ionic radius and entropy of hydration among Na + , K + and Mg 2+ , while its hydrated radius and hydration free energy is the biggest [23]. In addition, K + has the smaller ionic radius and entropy of hydration but bigger hydrated radius and hydration free energy than Na + [23,24]. The ions with smaller crystal radii (i.e., Mg 2+ ) would have a more compact hydration shell, and the water molecules would be arranged in a highly structured form which is closely associated with the ionic charge.…”

Section: Vapor Pressure Depressionmentioning

confidence: 99%

Influence of salt concentration on DCMD performance for treatment of highly concentrated NaCl, KCl, MgCl2 and MgSO4 solutions

Guan

Cheng

et al. 2015

Desalination

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Water characteristics depend on the ionic environment. Thermodynamics and modelisation of the aquo ions

Cited by 121 publications

References 19 publications

Can we understand the different coordinations and structures of closed‐shell metal cation‐water clusters?

Can we understand the different coordinations and structures of closed‐shell metal cation‐water clusters?

Removal of fluoride and uranium by nanofiltration and reverse osmosis: A review

Influence of salt concentration on DCMD performance for treatment of highly concentrated NaCl, KCl, MgCl2 and MgSO4 solutions

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