Structural and thermodynamic evidence of a change in thermal motion of hydrogen atoms in Ca(OH)2 at low temperature

Desgranges, Lionel; Grebille, D.; Calvarin, G.; Chhor, K.; Pommier, C.; Floquet, N.; Nièpce, J.C.

doi:10.1016/0022-3697(94)90073-6

Cited by 7 publications

(3 citation statements)

References 14 publications

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“…In contrast, the hydroxyl O-H bonds are more strongly localized around the normal to the ab plane in the ClayFF-MOH model. According to the DFT results, such localized behavior of hydroxyls is more realistic of brucite-like materials [17] and is in better agreement with experimental data [22].…”

Section: Crystallographic and Structural Parameterssupporting

confidence: 79%

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Interaction of Nitrite Ions with Hydrated Portlandite Surfaces: Atomistic Computer Simulation Study

Tararushkin

Pisarev

2023

Materials

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The nitrite admixtures in cement and concrete are used as corrosion inhibitors for steel reinforcement and also as anti-freezing agents. The characterization of the protective properties should account for the decrease in the concentration of free NO2− ions in the pores of cement concretes due to their adsorption. Here we applied the classical molecular dynamics computer simulation approach to quantitatively study the molecular scale mechanisms of nitrite adsorption from NaNO2 aqueous solution on a portlandite surface. We used a new parameterization to model the hydrated NO2− ions in combination with the recently upgraded ClayFF force field (ClayFF-MOH) for the structure of portlandite. The new NO2− parameterization makes it possible to reproduce the properties of hydrated NO2− ions in good agreement with experimental data. In addition, the ClayFF-MOH model improves the description of the portlandite structure by explicitly taking into account the bending of Ca-O-H angles in the crystal and on its surface. The simulations showed that despite the formation of a well-structured water layer on the portlandite (001) crystal surface, NO2− ions can be strongly adsorbed. The nitrite adsorption is primarily due to the formation of hydrogen bonds between the structural hydroxyls on the portlandite surface and both the nitrogen and oxygen atoms of the NO2− ions. Due to that, the ions do not form surface adsorption complexes with a single well-defined structure but can assume various local coordinations. However, in all cases, the adsorbed ions did not show significant surface diffusional mobility. Moreover, we demonstrated that the nitrite ions can be adsorbed both near the previously-adsorbed hydrated Na+ ions as surface ion pairs, but also separately from the cations.

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Section: Crystallographic and Structural Parameterssupporting

confidence: 79%

“…Portlandite crystals have

symmetry and the crystal structure consists of alternating trioctahedral layers along the c -axis that terminate with hydroxyl groups. The layers are formed by distorted edge-sharing CaO 6 octahedra, with each hydroxyl ion being linked to three calcium ions [ 22 , 23 ].…”

Section: Models and Methodsmentioning

confidence: 99%

Interaction of Nitrite Ions with Hydrated Portlandite Surfaces: Atomistic Computer Simulation Study

Tararushkin

Pisarev

2023

Materials

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“…This is likely due to the strong temperature dependence of the heat capacity c p as it evolves towards a ∝T 3 behavior in the lower temperature region (i.e. well below the Debye temperature Θ D ~ 100 ∘ C [79]) as a consequence of phonon modes "freezing out" (e.g. [80]).…”

Section: Discussionmentioning

confidence: 99%

Thermoelastic properties of synthetic single crystal portlandite Ca(OH)2 - Temperature-dependent thermal diffusivity with derived thermal conductivity and elastic constants at ambient conditions

Breuer

Schwotzer

Speziale

et al. 2020

Cement and Concrete Research

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Equilibrium hydrogen isotope fractionation between portlandite/brucite and water: Implication from the vibrational spectra at elevated temperature and pressure

Zhu

Wang

et al. 2023

Chemical Geology

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Structural and thermodynamic evidence of a change in thermal motion of hydrogen atoms in Ca(OH)2 at low temperature

Cited by 7 publications

References 14 publications

Interaction of Nitrite Ions with Hydrated Portlandite Surfaces: Atomistic Computer Simulation Study

Interaction of Nitrite Ions with Hydrated Portlandite Surfaces: Atomistic Computer Simulation Study

Thermoelastic properties of synthetic single crystal portlandite Ca(OH)2 - Temperature-dependent thermal diffusivity with derived thermal conductivity and elastic constants at ambient conditions

Equilibrium hydrogen isotope fractionation between portlandite/brucite and water: Implication from the vibrational spectra at elevated temperature and pressure

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