Density of ethanolic alkali halide salt solutions by experiment and molecular simulation

Reiser, Steffen; Horsch, Martin; Hasse, Hans

doi:10.1016/j.fluid.2015.08.005

Cited by 6 publications

(4 citation statements)

References 52 publications

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“…Simulation results using these models have shown good agreement with available experimental data for various properties such as liquid solution densities, radial distribution functions, diffusion coefficients and electric conductivities [14]. Furthermore, the model parameters are transferable so that methanolic and ethanolic electrolyte solutions can also be described [15,16].…”

Section: Introductionsupporting

confidence: 55%

Solvent activity in electrolyte solutions from molecular simulation of the osmotic pressure

Kohns

Reiser

Horsch

et al. 2016

The Journal of Chemical Physics

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A method for determining the activity of the solvent in electrolyte solutions by molecular dynamics simulations is presented. The electrolyte solution is simulated in contact with the pure solvent. Between the two phases, there is a virtual membrane, which is permeable only for the solvent. In the simulation, this is realized by an external field which acts only on the solutes and confines them to a part of the simulation volume. The osmotic pressure, i.e., the pressure difference between both phases, is obtained with high accuracy from the force on the membrane, so that reliable data on the solvent activity can be determined. The acronym of the new method is therefore OPAS (osmotic pressure for activity of solvents). The OPAS method is verified using tests of varying complexity. This includes a comparison of results from the OPAS method for aqueous NaCl solutions to results from the literature which were obtained with other molecular simulation methods. Favorable agreement is observed not only for the solvent activity but also for the activity coefficient of NaCl, which is obtained by application of the Gibbs-Duhem equation.

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Section: Introductionsupporting

confidence: 55%

Solvent activity in electrolyte solutions from molecular simulation of the osmotic pressure

Kohns

Reiser

Horsch

et al. 2016

The Journal of Chemical Physics

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“…To describe a wide variety of properties of aqueous solutions of 19 different salts, only 10 adjustable parameters are used. That ion model set has been shown to give good results for many different properties of aqueous and also methanolic and ethanolic electrolyte solutions. , Since no activity coefficients or related properties were incorporated into the model development, all simulation results of the present study are strict predictions and serve as a further test of the performance of the models. The models were optimized with respect to properties at low to intermediate salt concentrations.…”

Section: Introductionmentioning

confidence: 94%

“…That ion model set has been shown to give good results for many different properties of aqueous and also methanolic and ethanolic electrolyte solutions. 29,30 Since no activity coefficients or related properties were incorporated into the model development, all simulation results of the present study are strict predictions and serve as a further test of the performance of the models. The therefore carried out up to a molality of about m = 2.5 mol kg −1 .…”

Section: Introductionmentioning

confidence: 99%

Activities in Aqueous Solutions of the Alkali Halide Salts from Molecular Simulation

et al. 2016

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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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Density of ethanolic alkali halide salt solutions by experiment and molecular simulation

Cited by 6 publications

References 52 publications

Solvent activity in electrolyte solutions from molecular simulation of the osmotic pressure

Solvent activity in electrolyte solutions from molecular simulation of the osmotic pressure

Activities in Aqueous Solutions of the Alkali Halide Salts from Molecular Simulation

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

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