Thermophysical Properties of NaCl, NaBr and NaF by &amp;lt;i&amp;gt;γ&amp;lt;/i&amp;gt;-Ray Attenuation Technique

Rao, A. S. Madhusudhan; Narender, K.; Rao, K. Gopal Kishan; Krishna, N. Gopi

doi:10.4236/jmp.2013.42029

Cited by 26 publications

(8 citation statements)

References 19 publications

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“…The most likely cause of this phenomenon was that the more hydroxyl groups, the stronger the interactions between molecules, and the smaller the influence of temperature on the distance between molecules, the smaller the coefficient of thermal expansion. The variation of thermal expansion coefficients of investigated PILs were great as they changed from 4.26 * 10 −4 K −1 to 5.79 * 10 −4 K −1 at temperature (293.15 to 353.15) K. However, the values of PILs were much smaller than the general organic molecular solvents (10 −3 K −1 ) and greater than the typical molten salt (1–2 * 10 −4 K −1 ) (Taravillo et al, 2007; Madhusudhan Rao et al, 2013; Khan et al, 2017).…”

Section: Resultsmentioning

confidence: 99%

Physicochemical Properties of Various 2-Hydroxyethylammonium Sulfonate -Based Protic Ionic Liquids and Their Potential Application in Hydrodeoxygenation

et al. 2019

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In order to obtain the regularities of physicochemical properties of hydroxy protic ionic liquids (PILs) and broaden their potential application, a series of 2-hydroxyethylammonium sulfonate-based PILs were synthesized through proton transfer reaction and characterized by NMR and FT-IR and elemental analysis. Their phase transfer behavior ( T m ) and initial decomposition point ( T d ) were characterized by differential scanning calorimetry (DSC) and thermogravimetric analysis (TGA), respectively. Meanwhile, the regularities of density (ρ), viscosity (η) and electrical conductivity (σ) of synthesized PILs at different temperatures were measured. The results indicated that their physicochemical properties were tightly related with their structures and the interactions between cations and anions. In addition, the dissociation constants (p K a) of synthesized PILs were obtained by acid-base titration, which revealed that all synthesized PILs had p K a exceeding 7 and their cations were the crux of determining the p K a value. Moreover, several synthesized PILs with a low melting temperature also showed potential application in the deoxidation reaction of cyclohexanol, as they had conversion rates approximating 100% and the selectivity of cyclohexane or cyclohexene was about 80%.

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Section: Resultsmentioning

confidence: 99%

Physicochemical Properties of Various 2-Hydroxyethylammonium Sulfonate -Based Protic Ionic Liquids and Their Potential Application in Hydrodeoxygenation

et al. 2019

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“…Density of the NaCl crystal and melt, ρ, as a function of temperature, T , at a pressure of 1 bar. Key: NPT simulations with the refined FF, symbols and black solid lines; with the Madrid FF, blue solid line; with the AH/BK3 FF, green solid line; with the MAH/BK3 FF, red solid line; experiment, black dotted line; experiment, black short-dashed line; experiment, black long-dashed lines; experiment, black dash-dotted line.…”

Section: Resultsmentioning

confidence: 99%

Molecular Force Field Development for Aqueous Electrolytes: 2. Polarizable Models Incorporating Crystalline Chemical Potential and Their Accurate Simulations of Halite, Hydrohalite, Aqueous Solutions of NaCl, and Solubility

Dočkal

Lı́sal

Moučka

2020

J. Chem. Theory Comput.

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The current state-of-the-art force fields (FFs) for Na + a Cl − ions are not capable of simultaneously predicting the thermodynamic properties of the aqueous solution and the crystalline phase. This is primarily due to an oversimplification of the interaction models used but partially also due to the insufficient parametrization of the FFs. We have devised a straightforward and simple parametrization procedure for determining the ion-ion interaction parameters in complex molecular models of NaCl electrolytes which involves fitting the density, lattice energy and chemical potential of crystalline NaCl at ambient conditions. Starting from the AH/BK3 and MAH/BK3 FFs, the parametrization approach is employed to develop a complex and accurate polarizable molecular model for the NaCl electrolyte by parametrizing the ion-ion interactions. The performance of the refined polarizable NaCl FF is assessed by evaluating the different thermodynamic and mechanical properties of the crystal, density of crystalline and molten NaCl along with the melting temperature, properties of aqueous solutions, and the structure and stability of hydrohalite. The simulation results confirm the superiority of the refined FF in comparison with the existing state-of-the-art FFs to accurately predict a wide range of system properties in different NaCl phases, including NaCl aqueous solubility. The refined FF may find applications in the accurate simulations of NaCl electrolytes including inhomogeneous environment, phase equilibria and interfaces, and metastable states. Finally, the parametrization strategy is robust and general, and can be used to devise molecular models for other electrolytes.

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“…47 Barron et al, 48 Clusius et al, 49 and Anderson and Yamamoto. 46 (c) Thermal expansion, experiments from Enck and Dommel 43 and Rao et al 44 …”

Section: Discussionmentioning

confidence: 98%

Hybrid ab-initio/experimental high temperature equations of state: Application to the NaCl pressure scale

Marcondes

Wentzcovitch

2015

Journal of Applied Physics

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Equations of state (EoS) are a fundamental subject in high pressure/temperature (PT) research. Ab initio calculations based on density functional theory (DFT) can provide valuable information about a material's EoS at PT conditions that cannot be easily accessed experimentally. However, these calculations have systematic errors due to (1) a lack of a precise description of the exchange correlation energy, (2) methodological limitations in the way temperature is addressed, for instance, anharmonicity at high temperatures in quasiharmonic calculations. To address the first issue, we have improved, developed, and tested correction schemes aiming to remove DFT errors and to produce predictive low temperature EoS with accuracy comparable to experiments. We have investigated four schemes and applied them to three different functionals. The second issue has been addressed with a simple anharmonic correction that effectively removed high temperature anharmonic errors.

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Thermophysical Properties of NaCl, NaBr and NaF by <i>γ</i>-Ray Attenuation Technique

Cited by 26 publications

References 19 publications

Physicochemical Properties of Various 2-Hydroxyethylammonium Sulfonate -Based Protic Ionic Liquids and Their Potential Application in Hydrodeoxygenation

Physicochemical Properties of Various 2-Hydroxyethylammonium Sulfonate -Based Protic Ionic Liquids and Their Potential Application in Hydrodeoxygenation

Molecular Force Field Development for Aqueous Electrolytes: 2. Polarizable Models Incorporating Crystalline Chemical Potential and Their Accurate Simulations of Halite, Hydrohalite, Aqueous Solutions of NaCl, and Solubility

Hybrid ab-initio/experimental high temperature equations of state: Application to the NaCl pressure scale

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