Partial molar volume of NaCl and CsCl in mixtures of water and methanol by experiment and molecular simulation

Kohns, Maximilian; Horsch, Martin; Hasse, Hans

doi:10.1016/j.fluid.2017.10.034

Cited by 11 publications

(10 citation statements)

References 43 publications

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“…A further confirmation of this behaviour is illustrated in the left-hand panel in figure 1. Both the model of the present study and the model used by Kohns et al [32] yield a very good agreement with the experimental results of [43,44] at low and intermediate molalities. At high values of molality, our model underestimates the density of the solution whereas the model by Kohns et al [32] overestimates the density.…”

Section: -3supporting

confidence: 88%

“…The experimental values for these conditions (converted to molality scale) were derived by interpolation from the data presented by Romankiw et al [40]. The reason for doing that is due to the fourth line in [32] overestimates the density. Finally, the model employed in [41] is in agreement with the experimental data of [39] at low molality and works reasonably well at intermediate values of molality.…”

Section: Density Of Solutionsmentioning

confidence: 99%

“…The most recent study of the system in question performed in [32] involve the SPC/E model for water [33] as well as the models for methanol and for ions developed in the laboratory of Vrabec [34,35]. Again, the LB combination rules were employed.…”

Section: Model and Simulation Detailsmentioning

confidence: 99%

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Effects of ion concentration and solvent composition on the properties of water-methanol solutions of NaCl. NPT molecular dynamics computer simulation results

Sánchez¹,

Gujt²,

Sokołowski³

et al. 2018

Condens. Matter Phys.

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Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and other properties of a model solution consisting of NaCl salt dissolved in water-methanol mixture. The SPC/E water model and the united atom model for methanol are combined with the force field for ions by Dang [J. Amer. Chem. Soc., 1995, 117, 6954] to describe the entire system. Our principal focus is to study the effects of two variables, namely, the solvent composition and ion concentrations on the solution's density, on the structural properties, self-diffusion coefficients of the species and the dielectric constant. Moreover, we performed a detailed analysis of the first coordination numbers of the species. Trends of the behaviour of the average number of hydrogen bonds between solvent molecules are evaluated.

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Section: -3supporting

confidence: 88%

Section: Density Of Solutionsmentioning

confidence: 99%

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Effects of ion concentration and solvent composition on the properties of water-methanol solutions of NaCl. NPT molecular dynamics computer simulation results

Sánchez¹,

Gujt²,

Sokołowski³

et al. 2018

Condens. Matter Phys.

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“…Transferability of the RDVH model parameters, fitted to reproduce the reduced liquid solution density, to four other water models was shown in the original study. 40 Moreover, these model parameters were used successfully for density predictions of methanolic, 73 ethanolic, 74 and water + methanol 75 alkali halide solutions. Consistent ion force fields from Gee et al showed similar results for various properties with different water models.…”

Section: A Molecular Force Fieldsmentioning

confidence: 99%

Dielectric constant and density of aqueous alkali halide solutions by molecular dynamics: A force field assessment

Šarić

Kohns

Vrabec

2020

The Journal of Chemical Physics

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The concentration dependence of the dielectric constant and the density of 11 aqueous alkali halide solutions (LiCl, NaCl, KCl, RbCl, CsCl, LiI, NaI, KI, CsI, KF, and CsF) is investigated by molecular simulation. Predictions using eight non-polarizable ion force fields combined with the TIP4P/ε water model are compared to experimental data. The influence of the water model and the temperature on the results for the NaCl brine are also addressed. The TIP4P/ε water model improves the accuracy of dielectric constant predictions compared to the SPC/E water model. The solution density is predicted well by most ion models. Almost all ion force fields qualitatively capture the decline of the dielectric constant with the increase of concentration for all solutions and with the increase of temperature for NaCl brine. However, the sampled dielectric constant is mostly in poor quantitative agreement with experimental data. These results are related to the microscopic solution structure, ion pairing, and ultimately the force field parameters. Ion force fields with excessive contact ion pairing and precipitation below the experimental solubility limit generally yield higher dielectric constant values. An adequate reproduction of the experimental solubility limit should therefore be a prerequisite for further investigations of the dielectric constant of aqueous electrolyte solutions by molecular simulation.

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“…[2] TIP4P/Ew [30] OPLS/AA [19] CR3 SPC/E [20] Wensink et al [1] TIP4P [21] OPLS/AA [19] CR3 Guevara-Carrion et al [33] SPC/E [20] UA-own design [34] CR2 (L-B) TIP4P/2005 [22] Kohns et al. [35] SPC/E [20] UA-own design [34] CR2 (L-B) Požar et al [36] SPC/E [20] TraPPE [18] CR2 (L-B) Obeidat et al [9] TIP4P [21] TraPPE [18] CR2 (L-B) SPC/E [20] OPLS/AA [19]…”

Section: Models and Simulation Detailsmentioning

confidence: 99%

Molecular dynamics simulations of the properties of water-methanol mixtures. Effects of force fields

Sánchez¹,

Domínguez²,

Pizio³

2019

Condens. Matter Phys.

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Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and some properties of water-methanol liquid mixture. The TIP4P/2005 and SPC/E water models are combined with the united atom TraPPE and the all-atom force field model for methanol. Our principal focus is to evaluate the quality of predictions of different combinations of model force fields concerning the composition dependence of basic properties of this system. Specifically, we explored the composition effects on density, excess molar volume and excess entropy, as well as on the surface tension and static dielectric constant. In addition, the structural properties are described in terms of the coordination numbers and the average number of hydrogen bonds between molecules of constituent species. Finally, the composition dependence of self-diffusion coefficients of the species is evaluated. All theoretical predictions are tested with respect to experimental data.

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Partial molar volume of NaCl and CsCl in mixtures of water and methanol by experiment and molecular simulation

Cited by 11 publications

References 43 publications

Effects of ion concentration and solvent composition on the properties of water-methanol solutions of NaCl. NPT molecular dynamics computer simulation results

Effects of ion concentration and solvent composition on the properties of water-methanol solutions of NaCl. NPT molecular dynamics computer simulation results

Dielectric constant and density of aqueous alkali halide solutions by molecular dynamics: A force field assessment

Molecular dynamics simulations of the properties of water-methanol mixtures. Effects of force fields

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