Combined quantum chemical statistical mechanical simulations of Mg2+, Ca2+ and Sr2+ in water

Tofteberg, Terje; Öhrn, Anders; Karlström, Gunnar

doi:10.1016/j.cplett.2006.08.075

Cited by 33 publications

(36 citation statements)

References 34 publications

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“…(3)). However, the observed value is close to b kin = 0.19 ± 0.04 for chemical kinetic isotope fractionation during dehydration of Sr 2+ and Ca 2+ aquocomplexes, having 6-8 water molecules in the inner hydration sphere (Seward et al, 1999;Megyes et al, 2004;Tofteberg et al, 2006). The latter range of b kin values is calculated with Eq.…”

Section: Samplementioning

confidence: 74%

Strontium isotope fractionation of planktic foraminifera and inorganic calcite

Böhm

Eisenhauer

Tang

et al. 2012

Geochimica et Cosmochimica Acta

106

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Section: Samplementioning

confidence: 74%

Strontium isotope fractionation of planktic foraminifera and inorganic calcite

Böhm

Eisenhauer

Tang

et al. 2012

Geochimica et Cosmochimica Acta

106

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“…35 Recent results from IRMPD spectroscopy of Ca 2+ (H 2 O) n with n up to 69 indicate a change in CN from 6 to 8 for clusters with 12 or more water molecules. 30 Many condensed-phase experiments and simulations support CN values for M ) Mg, Ca, and Ba of 6, 37 7 or 8, [37][38][39][40][41][42][43][44][45][46][47][48] and 9, 37,49-51 respectively. However, the range of reported CN values from condensed-phase studies is greater than those from gas-phase studies.…”

Section: Introductionmentioning

confidence: 99%

Hydration of Alkaline Earth Metal Dications: Effects of Metal Ion Size Determined Using Infrared Action Spectroscopy

et al. 2009

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Infrared laser action spectroscopy is used to characterize divalent Mg, Ca, and Ba ions solvated by discrete numbers of water molecules in the gas phase. The spectra of the hexahydrated ions are very similar and indicate that all six water molecules directly solvate the metal ion. The spectra of the heptahydrated ions indicate the presence of populations of structures that have a water molecule in the outer shell for all ions and an average coordination number (CN) for Ba that is higher than that for Ca or Mg. Comparisons between CN values obtained from M06 density functional and local MP2 theory indicate that the B3LYP density functional favors smaller CN values. The spectra of clusters containing at least 12 water molecules indicate that the relative abundance of single-acceptor water molecules for a given cluster size decreases with increasing metal ion size, indicating that tighter water binding to smaller metal ions disrupts the hydrogen bond network and results in fewer net hydrogen bonds. The spectra of the largest clusters (n = 32) are very similar, suggesting that intrinsic water properties are more important than ion-water interactions by that size, but subtle effects of Mg on surface water molecules are observed even for such large cluster sizes.

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“…Over the year, quantum mechanical simulations have been widely used to characterize ions hydration in water, without counter-ion [17][18][19][20]. For example, Loeffler et al [21] discussed in details the hydration structure of Li + .…”

Section: Introductionmentioning

confidence: 99%

Investigation of ions hydration using molecular modeling

Teychené

Balmann

Maron

et al. 2019

Journal of Molecular Liquids

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Ion hydration phenomena are of great interest in the fields of physics, chemistry, biology, geochemistry and environment. However, few studies using identical calculation methods to characterize the hydration properties of ions in water and in electrolytic systems are available. Hence, it is difficult to compare the hydration properties of ions when they come from different methods. The objective of this work is, therefore, to use a unique approach to compare the hydration properties of ions in pure water and in presence of counter-ion using a quantum mechanical method, the Density Functional Theory (DFT). For this purpose, a methodology based on the decomposition of the system's energy is described and implemented in this study. In the first part, quantum mechanics calculations are used to determine the hydration properties of ions, without counter-ion, in presence of water molecules. In the second part, the hydration characteristics of solutes in systems containing ions, counter-ions and water molecules are studied. Results show that the presence of an anion (Cl − or SO 4 2−) does not cause structural and energetic changes in the cation first hydration layer (Li + , Na + , K + , Mg 2+ , Ca 2+). Conversely, the anion first hydration layer depends on the cation of the system.

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Combined quantum chemical statistical mechanical simulations of Mg2+, Ca2+ and Sr2+ in water

Cited by 33 publications

References 34 publications

Strontium isotope fractionation of planktic foraminifera and inorganic calcite

Strontium isotope fractionation of planktic foraminifera and inorganic calcite

Hydration of Alkaline Earth Metal Dications: Effects of Metal Ion Size Determined Using Infrared Action Spectroscopy

Investigation of ions hydration using molecular modeling

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