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

Choudhary, Nilesh; Nair, Arun Kumar Narayanan; Sun, Shuyu

doi:10.1039/d1sm01267c

Cited by 9 publications

(21 citation statements)

References 95 publications

(246 reference statements)

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“…19,65,90,91 For example, in the n-decane+brine+surfactant +CH 4 /CO 2 system, the enrichment of CH 4 and/or CO 2 in the interfacial region decreases with increasing surfactant concentration. 91 More studies are needed in order to determine the effect of the surfactant type on the properties of the oil+brine +CH 4 /CO 2 system. Figure 14.…”

Section: Aromatic Hydrocarbon+water Systemmentioning

confidence: 99%

“…A three-phase region was observed at low pressures for the oil+water+CH 4 /CO 2 system. , There is, thus, a need to focus on the simulations of the oil+brine+CH 4 /CO 2 three-phase system in future studies. It may be noted that additives such as surfactants play an important role in the bulk and interfacial properties of the oil+brine+CH 4 /CO 2 system. ,,, For example, in the n -decane+brine+surfactant+CH 4 /CO 2 system, the enrichment of CH 4 and/or CO 2 in the interfacial region decreases with increasing surfactant concentration . More studies are needed in order to determine the effect of the surfactant type on the properties of the oil+brine+CH 4 /CO 2 system.…”

Section: Aromatic Hydrocarbon+water Systemmentioning

confidence: 99%

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An Overview of the Oil+Brine Two-Phase System in the Presence of Carbon Dioxide, Methane, and Their Mixture

Nair

Ruslan

Cui

et al. 2022

Ind. Eng. Chem. Res.

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An overview of the molecular simulation studies of the oil+brine two-phase system in the presence of CO2, CH4, and their mixture at geological conditions is presented. The simulation results agreed well with the experimental results and the density gradient theory predictions on the basis of the cubic–plus–association equation of state (CPA EoS) (withDebye–Hückel electrostatic term) and the perturbed chain statistical associating fluid theory (PC-SAFT) EoS. The interfacial tension (IFT) of the alkane+H2O system showed almost a linear increase with an increasing number of carbon atoms in the alkane molecule. These IFTs are approximately equal for linear, branched, and cyclic alkanes. Here, the negative surface excess of the alkanes might explain the increase in the IFTs with an increase in the pressure. The surface excesses of the alkanes increased with decreasing temperature. This may explain the decrease of the slopes in the IFT versus pressure plot with a decrease in the temperature. The IFT behavior of the alkane+water+CH4/CO2 system was found to be similar to that observed for the alkane+water system. The addition of CO2 had a more significant influence on the IFT than the addition of CH4. Here, CH4 and CO2 exhibited a positive surface excess. The negative surface excess of the salt ions probably explains the increase in the IFTs of the alkane+brine system with increasing salt content. The solubilities of CH4 and/or CO2 in the H2O-rich phase of the alkane+brine+CH4/CO2 system increased with decreasing salt content (salting-out effect). The IFT of the aromatic hydrocarbon+H2O system is much lower than that of the alkane+H2O system. The surface excess followed the order o-xylene > ethylbenzene > toluene > benzene for the aromatic hydrocarbon+H2O system. This trend has a direct correlation with the aromatic–aromatic interaction.

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Section: Aromatic Hydrocarbon+water Systemmentioning

confidence: 99%

Section: Aromatic Hydrocarbon+water Systemmentioning

confidence: 99%

An Overview of the Oil+Brine Two-Phase System in the Presence of Carbon Dioxide, Methane, and Their Mixture

Nair

Ruslan

Cui

et al. 2022

Ind. Eng. Chem. Res.

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“…The lateral dimensions of our system are large enough to minimize finite-size effects. Indeed, our earlier work showed that a lateral dimension of ∼30% smaller than that used here already allows the interfacial tension of water–vapor interfaces populated by SDS to be accurately computed . The number of water molecules is 3800 in all simulations, which leads to a water layer of ∼5 nm thick so that a bulk-like behavior (e.g., density and self-diffusion coefficient of water molecules) is recovered in its middle portion.…”

Section: Simulation System and Methodsmentioning

confidence: 81%

“…For the heptane molecule, we use the TraPPE force fields, which can accurately predict the vapor–liquid coexistence curves of heptane . The force field of the surfactants, along with the TIP4P/2005 water model, has been shown to enable accurate prediction of interfacial properties (e.g., interfacial tension) of surfactant-laden vapor–water interfaces, as well as oil–water interfaces . The Lorentz–Berthlot rule is used to obtain the LJ parameters between dissimilar atom pairs.…”

Section: Simulation System and Methodsmentioning

confidence: 99%

“…We chose heptane as a representative fuel, as widely practiced in firefighting foam research . We choose SDS as the surfactant because it has been extensively studied in MD simulations, and high-quality force fields are available. ,− The rest of the manuscript is organized as follows. Section presents the simulation system and methods.…”

Section: Introductionmentioning

confidence: 99%

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Transport of Heptane Molecules across Water–Vapor Interfaces Laden with Surfactants

et al. 2023

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Molecular transport across liquid–vapor interfaces covered by surfactant monolayers plays a key role in applications such as fire suppression by foams. The molecular understanding of such transport, however, remains incomplete. This work uses molecular dynamics simulations to investigate the heptane transport across water–vapor interfaces populated with sodium dodecyl sulfate (SDS) surfactants. Heptane molecules’ potential of mean force (PMF) and local diffusivity profiles across SDS monolayers with different SDS densities are calculated to obtain heptane’s transport resistance. We show that a heptane molecule experiences a finite resistance as it crosses water–vapor interfaces covered by SDS. Such interfacial transport resistance is contributed significantly by heptane molecules’ high PMF in the SDS headgroup region and their slow diffusion there. This resistance increases linearly as the SDS density rises from zero but jumps as the density approaches saturation when its value is equivalent to that afforded by a 5 nm thick layer of bulk water. These results are understood by analyzing the micro-environment experienced by a heptane molecule crossing SDS monolayers and the local perturbation it brings to the monolayers. The implications of these findings for the design of surfactants to suppress heptane transport through water–vapor interfaces are discussed.

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Effects of polar fractions on interfacial and bulk properties at the oil/carbonated aqueous solution interface: Insight from molecular dynamics simulation

Mirzaalian Dastjerdi,

Kharrat,

Niasar

et al. 2024

Colloids and Surfaces A: Physicochemical and Engineering Aspect

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

Abstract: Molecular dynamics simulations are carried out to get insights into the interfacial behavior of the decane + brine + surfactant + CH4 + CO2 system at reservoir conditions.

Cited by 9 publications

References 95 publications

An Overview of the Oil+Brine Two-Phase System in the Presence of Carbon Dioxide, Methane, and Their Mixture

An Overview of the Oil+Brine Two-Phase System in the Presence of Carbon Dioxide, Methane, and Their Mixture

Transport of Heptane Molecules across Water–Vapor Interfaces Laden with Surfactants

Effects of polar fractions on interfacial and bulk properties at the oil/carbonated aqueous solution interface: Insight from molecular dynamics simulation

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