Thermodynamic study of binary systems containing sulphur dioxide and nitric oxide: Measurements and modelling

Creton, Benoît; Nieto‐Draghi, Carlos; Bruin, Theodorus de; Lachet, Véronique; Ahmar, Elise El; Valtz, Alain; Coquelet, Christophe; Lasala, Silvia; Privat, Romain; Jaubert, Jean‐Noël

doi:10.1016/j.fluid.2017.12.036

Cited by 9 publications

(16 citation statements)

References 86 publications

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“…296 (Crozier and Yamamoto, 1974;Gerecke and Bittrich, 1971;Gordon et al, 1977;Morrison and Billett, 1952;Steiner, 1894) (Abascal and Vega, 2005) and the OPLS model for Na þ and Cl À (Chandrasekhar et al, 1984) is selected. The TIP4P/2005 model is able to accurately reproduce pure water density and vapor pressures, and it has been shown in a recent study (Creton et al, 2018) that its combination with the OPLS model for ions allows to reproduce correctly densities and osmotic pressures of aqueous NaCl solutions over a large temperature and salinity range. Details of these molecular models are given in Table 3.…”

Section: Force Fieldmentioning

confidence: 99%

“…Previous studies have demonstrated the ability of Monte Carlo simulation to predict gas solubility in brines, such as CO 2 (Creton et al, 2018;Jiang et al, 2017;Liu et al, 2013;Tsai et al, 2016;Vorholz et al, 2004), H 2 S (Fauve et al, 2017), SO 2 and other diatomic light gases (Creton et al, 2018). However, to the best of our knowledge, no molecular simulation study dealing with the solubility of hydrogen in electrolyte solutions has been published.…”

Section: Introductionmentioning

confidence: 99%

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Predicting the phase behavior of hydrogen in NaCl brines by molecular simulation for geological applications

Lopez-Lazaro

Bachaud

Moretti

et al. 2019

BSGF - Earth Sci. Bull.

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Hydrogen is targeted to have a significant influence on the energy mix in the upcoming years. Its underground injection is an efficient solution for large-scale and long-term storage. Furthermore, natural hydrogen emissions have been proven in several locations of the world, and the potential underground accumulations constitute exciting carbon-free energy sources. In this context, comprehensive models are necessary to better constrain hydrogen behavior in geological formations. In particular, solubility in brines is a key-parameter, as it directly impacts hydrogen reactivity and migration in porous media. In this work, Monte Carlo simulations have been carried out to generate new simulated data of hydrogen solubility in aqueous NaCl solutions in temperature and salinity ranges of interest for geological applications, and for which no experimental data are currently available. For these simulations, molecular models have been selected for hydrogen, water and Na+ and Cl− to reproduce phase properties of pure components and brine densities. To model solvent-solutes and solutes-solutes interactions, it was shown that the Lorentz-Berthelot mixing rules with a constant interaction binary parameter are the most appropriate to reproduce the experimental hydrogen Henry constants in salted water. With this force field, simulation results match measured solubilities with an average deviation of 6%. Additionally, simulation reproduced the expected behaviors of the H2O + H2 + NaCl system, such as the salting-out effect, a minimum hydrogen solubility close to 57 °C, and a decrease of the Henry constant with increasing temperature. The force field was then used in extrapolation to determine hydrogen Henry constants for temperatures up to 300 °C and salinities up to 2 mol/kgH2O. Using the experimental measures and these new simulated data generated by molecular simulation, a binary interaction parameter of the Soreide and Whiston equation of state has been fitted. The obtained model allows fast and reliable phase equilibrium calculations, and it was applied to illustrative cases relevant for hydrogen geological storage or H2 natural emissions.

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Section: Force Fieldmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Predicting the phase behavior of hydrogen in NaCl brines by molecular simulation for geological applications

Lopez-Lazaro

Bachaud

Moretti

et al. 2019

BSGF - Earth Sci. Bull.

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“…The variation of the osmotic pressure and density of NaCl with the salinity obtained with our DPD electrolyte model can be observed in Figure a,b, respectively, and compared with the experimental data. , We also compare our results with literature data including atomistic simulations using polarizable FF (PFF) ,,, and nonpolarizable FFs …”

Section: Resultsmentioning

confidence: 59%

“…Our DPD model presents a MARD of 1.0% with respect to the experimental density when the concentration of NaCl is increased in the range of 0–3 m (3% for the range between 3 and 5 m ) as can be seen in Figure b. Usually, all other atomistic models (polarizable and non-polarizable models) tend to underestimate the experimental density, with the exception of the flexible SPCFw model for water (see section 9 of the Supporting Information for details) and the couple of TIP4P-2005 model for water and Reif model for ions . Overall, the present electrolyte DPD model is able to reproduce the variation of the osmotic pressure and density of aqueous solution of NaCl in the whole range of solubility with an accuracy that is equivalent to other more complex, time-consuming atomistic simulations.…”

Section: Resultsmentioning

confidence: 82%

“…Variation of (a) osmotic pressure (Π) and (b) density (ρ) of the aqueous solution of NaCl with the molality. Comparison of the DPD results with the experimental data for osmotic pressure and density and several simulation results from the literature, including PFF ,,, and nonpolarizable FF . The statistical error in the values of osmotic pressure in DPD is less than 1%.…”

Section: Resultsmentioning

confidence: 83%

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Thermodynamically Consistent Force Field for Coarse-Grained Modeling of Aqueous Electrolyte Solution

Nieto‐Draghi

Rousseau

2019

J. Phys. Chem. B

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We propose a thermodynamically consistent methodology to parameterize interactions between charged particles inside the dissipative particle dynamics (DPD) formalism. We used osmotic pressure experimental data as a function of the salinity in order to optimize the interaction parameters. Results for NaCl aqueous solution show that both mean osmotic and activity coefficients of individual ions allowed the determination of Na+–water, Cl––water, and Na+–Cl– DPD repulsion parameters. A simple linear relationship between the hydration-free energies of ions and the ion–water repulsion parameters that allows the parameterization of the complete series of halide and alkaline ions is proposed. Two strategies have been used to obtain the anion–cation interaction parameters for halide and alkaline ions. In the first one, the parameters are obtained based on the numerical optimization of the anion–cation repulsion parameter with respect to the experimental osmotic pressure data (with mean average deviations <4%). Second, we propose a predictive approach based on the free-energy difference of hydration energies of anions and cations in the spirit of the law of matching water affinities [with a mean absolute relative deviation of about 13%, better than 6% if small ions (Li+ and F–) are removed].

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Application of thermodynamics at different scales to describe the behaviour of fast reacting binary mixtures in vapour-liquid equilibrium

Lasala,

Samukov,

Mert Polat

et al. 2024

Chemical Engineering Journal

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Thermodynamic study of binary systems containing sulphur dioxide and nitric oxide: Measurements and modelling

Abstract: density and osmotic pressure predictions. We then studied the evolution of Henry constant values for gases in brines considering various salt concentrations and temperatures.

Cited by 9 publications

References 86 publications

Predicting the phase behavior of hydrogen in NaCl brines by molecular simulation for geological applications

Predicting the phase behavior of hydrogen in NaCl brines by molecular simulation for geological applications

Thermodynamically Consistent Force Field for Coarse-Grained Modeling of Aqueous Electrolyte Solution

Application of thermodynamics at different scales to describe the behaviour of fast reacting binary mixtures in vapour-liquid equilibrium

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