Effect of ion concentration and multivalence on methane-brine interfacial tension and phenomena from molecular perspectives

Li, Wenhui; Jin, Zhehui

doi:10.1016/j.fuel.2019.115657

Cited by 34 publications

(44 citation statements)

References 60 publications

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“…Note that the IFT of the water + CH 4 /CO 2 and brine + CH 4 /CO 2 systems depends nonmonotonically on pressure. [72][73][74][75][79][80][81][82][83][84][85][86][87][88] Furthermore, the IFTs of the alkane + water + CH 4 /CO 2 and alkane + brine + CH 4 /CO 2 systems increased with decreasing x CH 4 /x CO 2 . Here, the influence of methane was found to be less pronounced than that of carbon dioxide.…”

Section: Interfacial Tensionmentioning

confidence: 94%

“…38,40 Details of the interfacial behavior of the water + CH 4 /CO 2 and brine + CH 4 / CO 2 systems have been described by us and others. [72][73][74][75][80][81][82][83][84][86][87][88] Here the enrichment of the interfacial region with CH 4 and CO 2 depends nonmonotonically on pressure. Note that the behavior of the IFT can be further understood by means of the Gibbs adsorption equation:…”

Section: Atomic Density Profilesmentioning

confidence: 99%

“…However, water is enriched at the interfacial region with the addition of salt. 39,73,86,90 This can be explained by the enhanced ionic desorption from the interfacial region at high salt concentrations. Also, at high x CH 4 , the interfacial region was enriched with decane in the alkane + water + CH 4 system.…”

Section: Atomic Density Profilesmentioning

confidence: 99%

See 2 more Smart Citations

Interfacial behavior of the decane + brine + surfactant system in the presence of carbon dioxide, methane, and their mixture

2021

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Section: Interfacial Tensionmentioning

confidence: 94%

Section: Atomic Density Profilesmentioning

confidence: 99%

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Interfacial behavior of the decane + brine + surfactant system in the presence of carbon dioxide, methane, and their mixture

2021

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“…Two of these force fields were used in previous works (Refs. [16,103], and [104] for the SD-TIP4P/2005 and Ref. [85] for the JC-TIP4P/2005).…”

Section: Modelmentioning

confidence: 99%

Scaled charges at work: Salting out and interfacial tension of methane with electrolyte solutions from computer simulations

Blazquez

Zerón

Conde

et al. 2020

Fluid Phase Equilibria

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The solubility of methane in water decreases when a small amount of salt is present. This is usually denoted as the salting out effect (i.e., the methane is expelled from the solution when it contains small amounts of salt). The effect is important, for instance the solubility is reduced by a factor of three in a 4 m (mol/kg) NaCl solution. Some years ago we showed that the salting out effect of methane in water can be described qualitatively by molecular models using computer simulations. However the salting out effect was overestimated. In fact, it was found that the solubility of methane was reduced by a factor of eight. This points to limitations in the force field used. In this work we have carried out direct coexistence simulations to describe the salting out effect of methane in water using a recently proposed force field (denoted as Madrid-2019) based on the use of scaled charges for the ions and the TIP4P/2005 force field for water. For NaCl the results of the Madrid-2019 force field significantly improve the description of salting out of methane. For other salts the results are quite reasonable. Thus the reduction of the charge of the ions also seems to be able to improve the description of salting out effect of methane in water. Besides this we shall show that the brine-methane interface exhibits an increased interfacial tension as compared to that of the water-methane system. It is well known that electrolytes tend to increase the surface tension of liquid water, and this seems also to be the case for the interface between water and methane.

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“…In the following years, a variety of studies have followed suit, combining the JC TIP4P/Ewoptimized ion parameters (JCTIP4PEw) or other ion parameters with the TIP4P/2005 water model. [20][21][22][23][24][25][26][27][28][29][30][31][32][33][34][35][36][37] Following the increased use of TIP4P/2005 and demand of ion parameters specifically optimized for TIP4P/2005, the Vega group started working on obtaining parameters for NaCl in terms of solubility. 41,42 The final parameters are presented in the study of Benavides et al 43 Recently, additional ion parameters were published, 44 for Li + , Na + , K + , Mg 2+ , Ca 2+ , Cl − , and SO 2− 4 .…”

Section: Introductionmentioning

confidence: 99%

On the transferability of ion parameters to the TIP4P/2005 water model using molecular dynamics simulations

Döpke

Moultos

Hartkamp

2020

The Journal of Chemical Physics

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Effect of ion concentration and multivalence on methane-brine interfacial tension and phenomena from molecular perspectives

Cited by 34 publications

References 60 publications

Interfacial behavior of the decane + brine + surfactant system in the presence of carbon dioxide, methane, and their mixture

Interfacial behavior of the decane + brine + surfactant system in the presence of carbon dioxide, methane, and their mixture

Scaled charges at work: Salting out and interfacial tension of methane with electrolyte solutions from computer simulations

On the transferability of ion parameters to the TIP4P/2005 water model using molecular dynamics simulations

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