Surface tension and density of a sodium hydroxide melt

Patrov, B. V.; Yurkinskii, V. P.

doi:10.1007/s11167-005-0214-2

Cited by 9 publications

(13 citation statements)

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“… a Quantities in parentheses are the percent difference in AIMD values from experiment. b Extrapolated above experimental temperature range. c Average of five experimental values: 1655, 1757, 1635, 1591, and 1580 …”

Section: Resultssupporting

confidence: 54%

“…However, the experimental results for some salts, especially LiOH and Na 2 CO 3 , differ by ∼2% from the results of the GA force field and AIMD. However, these differences are comparable in magnitude to the scatter in experimental values seen for the other salts. − …”

Section: Resultsmentioning

confidence: 99%

“…b Extrapolated above experimental temperature range. c Average of five experimental values: 1655,41 1757, 38 1635,42 1591,43 and 1580 39.…”

mentioning

confidence: 99%

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Genetic Algorithm Driven Force Field Parameterization for Molten Alkali-Metal Carbonate and Hydroxide Salts

Mondal

Young

Barckholtz

et al. 2020

J. Chem. Theory Comput.

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Molten alkali-metal carbonates and hydroxides play important roles in the molten carbonate fuel cell and in Earth’s geochemistry. Molecular simulations allow us to study these systems at extreme conditions without the need for difficult experimentation. Using a genetic algorithm to fit ab intio molecular dynamics-computed densities and radial distribution functions, as well as experimental enthalpies of formation, we derive new classical force fields able to accurately predict liquid chemical potentials. These fitting properties were chosen to ensure accurate liquid phase structure and energetics. Although the predicted dynamics is slow when compared to experiments, in general the trends in dynamic properties across different systems still hold true. In addition, these newly parametrized force fields can be extended to the molten carbonate–hydroxide mixtures by using standard combining rules.

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Section: Resultssupporting

confidence: 54%

Section: Resultsmentioning

confidence: 99%

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Genetic Algorithm Driven Force Field Parameterization for Molten Alkali-Metal Carbonate and Hydroxide Salts

Mondal

Young

Barckholtz

et al. 2020

J. Chem. Theory Comput.

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“… a Values of the c 1 and c 2 parameters, including duplicate entries, were obtained from Janz; melting temperature ( T m ), originally listed in °C, from the CRC Handbook; ion radii ( R + ) from Shannon; and molar volumes of the solid salts ( V m o ) were calculated from the densities listed in the CRC Handbook at 25 °C b From Sato et al c From Patrov and Yurkinskii …”

Section: Resultsmentioning

confidence: 99%

“…The review of Janz 25 summarizes literature data for the surface tensions of a very large number of molten electrolytes and their mixtures, and lists coefficients of fitted equations for surface tension for each data set, together with the temperature range of the fit, a percentage accuracy, and brief comments as to reliability. Surface tension data for some molten hydroxides and acids of interest can also be found in the literature (e.g., NaOH and liquid NH 3 ), 79 or can be extrapolated from data for extremely concentrated solutions (e.g., HNO 3 ). The surface tensions of the majority of molten electrolytes, hydroxides, and acids are well described as linear functions of temperature T (K) with the equation: However, there are no data, or fitted coefficients, for surface tensions of the molten or liquid forms of a total of 12 of the compounds of interest in this study.…”

Section: Molten Saltsmentioning

confidence: 99%

Surface Tensions of Inorganic Multicomponent Aqueous Electrolyte Solutions and Melts

2010

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A semiempirical model is presented that predicts surface tensions (σ) of aqueous electrolyte solutions and their mixtures, for concentrations ranging from infinitely dilute solution to molten salt. The model requires, at most, only two temperature-dependent terms to represent surface tensions of either pure aqueous solutions, or aqueous or molten mixtures, over the entire composition range. A relationship was found for the coefficients of the equation σ = c(1) + c(2)T (where T (K) is temperature) for molten salts in terms of ion valency and radius, melting temperature, and salt molar volume. Hypothetical liquid surface tensions can thus be estimated for electrolytes for which there are no data, or which do not exist in molten form. Surface tensions of molten (single) salts, when extrapolated to normal temperatures, were found to be consistent with data for aqueous solutions. This allowed surface tensions of very concentrated, supersaturated, aqueous solutions to be estimated. The model has been applied to the following single electrolytes over the entire concentration range, using data for aqueous solutions over the temperature range 233-523 K, and extrapolated surface tensions of molten salts and pure liquid electrolytes: HCl, HNO(3), H(2)SO(4), NaCl, NaNO(3), Na(2)SO(4), NaHSO(4), Na(2)CO(3), NaHCO(3), NaOH, NH(4)Cl, NH(4)NO(3), (NH(4))(2)SO(4), NH(4)HCO(3), NH(4)OH, KCl, KNO(3), K(2)SO(4), K(2)CO(3), KHCO(3), KOH, CaCl(2), Ca(NO(3))(2), MgCl(2), Mg(NO(3))(2), and MgSO(4). The average absolute percentage error between calculated and experimental surface tensions is 0.80% (for 2389 data points). The model extrapolates smoothly to temperatures as low as 150 K. Also, the model successfully predicts surface tensions of ternary aqueous mixtures; the effect of salt-salt interactions in these calculations was explored.

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High-Melting Salts

Marcus

2016

Ionic Liquid Properties

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Surface tension and density of a sodium hydroxide melt

Abstract: The surface tension and density of a sodium hydroxide melt were determined experimentally in a wide temperature range.

Cited by 9 publications

References 1 publication

Genetic Algorithm Driven Force Field Parameterization for Molten Alkali-Metal Carbonate and Hydroxide Salts

Genetic Algorithm Driven Force Field Parameterization for Molten Alkali-Metal Carbonate and Hydroxide Salts

Surface Tensions of Inorganic Multicomponent Aqueous Electrolyte Solutions and Melts

High-Melting Salts

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