La forme β du dichlorure de calcium tétrahydraté

Leclaire, A.; Borel, M.M.

doi:10.1107/s0567740878004288

Cited by 14 publications

(2 citation statements)

References 7 publications

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“…The x and y dimensions of the box are commensurate with the equilibrated hydrate crystal structure at that temperature and pressure, and the pressure is coupled only in the z dimension, the direction perpendicular to the interface. The initial crystal structure was generated from experimental hydrate crystal structures − and then equilibrated in the NPT ensemble for 10 ns. Dihydrate phases were equilibrated with an anisotropic barostat with the angles constrained to keep the simulation box orthorhombic.…”

Section: Methodsmentioning

confidence: 99%

Activity Coefficients and Solubility of CaCl₂ from Molecular Simulations

2019

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We obtain the activity coefficients and lower bounds to the solubility of CaCl2 in aqueous solutions at temperatures between 298.15 and 473.15 K using molecular simulations with three previously developed nonpolarizable force fields. We find that a scaled-charge force field gives incorrect activity coefficients at low concentration and has a different absolute chemical potential than experiments, but still predicts an accurate solubility for the calcium chloride dihydrate. The two full-charge models have chemical potentials and activity coefficients closer to experiments, but there is considerable variation between them, with the chemical potentials differing by over 100 kJ·mol−1. The slow dynamics of the full-charge models at high concentrations are unrealistic and require advanced sampling methods to obtain the activity coefficients. We find that development of polarizable models is likely necessary to accurately represent both thermodynamic and transport properties of divalent electrolyte solutions.

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Section: Methodsmentioning

confidence: 99%

Activity Coefficients and Solubility of CaCl₂ from Molecular Simulations

2019

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“…Apr6s avoir determin6 la structure de la forme fl (Leclaire & Borel, 1978) et complet6 celle de la forme stable - (Leclaire & Borel, 1979), nous avons entrepris I'&ude de la forme instable 7 du dichlorure de calcium t&rahydrat& Les cristaux ont 6t+ obtenus en laissant refroidir lentement jusqu'& 298 K, une solution obtenue par dissolution fi chaud de 52 g de CaCI 2 dans 48 g d'eau (Bassett et al, 1933).…”

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La forme γ du dichlorure de calcium tétrahydraté

Leclaire¹,

Borel²,

Monier³

et al. 1980

Acta Crystallogr Sect B

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Hydrated metal halide structures and the HSAB concept

Balarew

Duhlev

Spassov

1984

Cryst. Res. Technol.

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Hydrated Metal Halide Structures and the HSAB ConceptA review of ligand coordination in the structures of hydrates of the bivalent Mg, Ca, Mn, Fe, Co, Ni, Cu, Zn and Cd halide salts is made. Differences in the type of environment around the Me2+ are satisfactorily explained using the HSAB (Hard and Soft Acids and Bases) concept: in all structures the tendency for a preferable combination hard cationhard ligand and soft cationsoft ligand is proved. The paper demonstrates the possibilities of the HSAB concept t o solve crystallochernical problems of the type of ligand coordination in the structures. CHeJIaH 0630p IIO KOOpAHHa4HH JIkIraHAOB B CTpyKTypaX raJlOreHHAOB rHAPaTOB &ByXBaJleHTHbIX Mg, Ca, Mn, Fe, C O , Ni, CU, Zn, Cd. Pa3JIII.iHR THIIOB OKpymeHHFI OKOJIO Me2+ 06'bRcHeHbI C I I O M O q b l O KOHqeII~HEi TBepAbIX Ei MIIrKIlX IEHCJIOT II OCHOBaHHfi nblOHCa: BO BCeX CTpYKTYpaX IIOKa3aHa TeHHeHUHH IE IIpeAIIOqTUTeJIbHOg H O M~H H~U H H TBepHOrO KaTEiOHa C TBepHbIM JIIIraHAOM I4 M R r K O r O IEaTHOHa C MRrKHM JIHraHAOM. P a 6 o~a AeMOHCTpIIpyeT BOBMOWHOCTH 3 T O g KOHUeII4HEI peuIaTb KpHCTaJIJIOXHMIlqeCHHe npo6ne-MhI 0 THllaX KOOpAEiHaUHH JIHraHHOB B KpHCTaJlnHYeCKIIX CTpyHTypaX.

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La forme β du dichlorure de calcium tétrahydraté

Cited by 14 publications

References 7 publications

Activity Coefficients and Solubility of CaCl₂ from Molecular Simulations

Activity Coefficients and Solubility of CaCl₂ from Molecular Simulations

La forme γ du dichlorure de calcium tétrahydraté

Hydrated metal halide structures and the HSAB concept

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La forme β du dichlorure de calcium tétrahydraté

Cited by 14 publications

References 7 publications

Activity Coefficients and Solubility of CaCl2 from Molecular Simulations

Activity Coefficients and Solubility of CaCl2 from Molecular Simulations

La forme γ du dichlorure de calcium tétrahydraté

Hydrated metal halide structures and the HSAB concept

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Product

Resources

About

Activity Coefficients and Solubility of CaCl₂ from Molecular Simulations

Activity Coefficients and Solubility of CaCl₂ from Molecular Simulations