An interfacial statistical associating fluid theory (iSAFT) approach for surface/interfacial tension predictions

Wang, Le; Yang, Jian; Mendenhall, Jonathan D.; Cristancho, Diego E.; Dowdle, John

doi:10.1016/j.fluid.2018.08.008

Cited by 15 publications

(15 citation statements)

References 44 publications

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“…For instance, the slope changes from about −0.10 to −0.07 mN/(m K) in the pressure range 30-100 MPa (Figure S3). These results are consistent with other theoretical [75][76][77] and simulation 52,[78][79][80] studies.…”

Section: Decane+water Systemsupporting

confidence: 93%

Bulk and Interfacial Properties of the Decane + Water System in the Presence of Methane, Carbon Dioxide, and Their Mixture

et al. 2020

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Molecular dynamics simulations are carried out to study the two-phase behavior of the n-decane+water system in the presence of methane, carbon dioxide, and their mixture at reservoir conditions. The simulation studies were complemented by theoretical modeling using the perturbed-chain statistical associating fluid theory (PC-SAFT) equation of state (EoS) and density gradient theory. Our results show that the presence of methane and carbon dioxide decreases the interfacial tension (IFT) of the decane+water system. In general, the IFT increases with increasing pressure and decreasing temperature for the methane+decane+water and carbon dioxide+decane+water systems, similar to what has been found for the corresponding decane+water system. The most important finding of this study is that the presence of carbon dioxide decreases the IFT of the methane+decane+water system. The atomic density profiles provide evidence of the local accumulation of methane and carbon dioxide at the interface, in most of the studied systems. The results of this study show the preferential dissolution in the water-rich phase and enrichment at the interface for carbon dioxide in the methane+carbon dioxide+decane+water system. This indicates the preferential interaction of water with carbon dioxide relative to methane and decane. Notably, there is an enrichment of the interface by decane at high mole fractions of methane in the methane/decane-rich or methane/carbon dioxide/decane-rich phase. Overall, the solubility of methane and carbon dioxide in the water-rich phase increases with increasing pressure and temperature.Additionally, we find that the overall performance of the PC-SAFT EoS and the cubic-plus-association EoS is similar with respect to the calculation of bulk and interfacial properties of these systems.

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Section: Decane+water Systemsupporting

confidence: 93%

Bulk and Interfacial Properties of the Decane + Water System in the Presence of Methane, Carbon Dioxide, and Their Mixture

et al. 2020

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“…However, the agreement is poor, for example, at low temperatures, because the simulated density profile of decane shows artificial oscillations as described above. In general, for all systems, decane has a negative surface excess due to unfavorable hydrophilic–hydrophobic interactions between H 2 O and decane. ,− The increase in IFT with pressure is attributed to the negative surface excess of decane (see eq and Figure ). This surface excess was found to decrease with temperature at a fixed pressure.…”

Section: Resultsmentioning

confidence: 98%

Bulk and Interfacial Properties of the Decane + Brine System in the Presence of Carbon Dioxide, Methane, and Their Mixture

Choudhary

Ruslan

Nair

et al. 2021

Ind. Eng. Chem. Res.

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Bulk and interfacial properties of decane in the presence of carbon dioxide, methane, and their mixture nilesh choudhary, Arun Kumar narayanan nair * , Mohd fuad Anwari che Ruslan & Shuyu Sun * Molecular dynamics simulations were performed to study the bulk and interfacial properties of methane + n-decane, carbon dioxide + n-decane, and methane + carbon dioxide + n-decane systems under geological conditions. in addition, theoretical calculations using the predictive peng-Robinson equation of state and density gradient theory are carried out to compare with the simulation data.A key finding is the preferential dissolution in the decane-rich phase and adsorption at the interface for carbon dioxide from the methane/carbon dioxide mixture. in general, both the gas solubility and the swelling factor increase with increasing pressure and decreasing temperature. interestingly, the methane solubility and the swelling of the methane + n-decane system are not strongly influenced by temperature. our results also show that the presence of methane increases the interfacial tension (ift) of the carbon dioxide + n-decane system. typically, the ift of the studied systems decreases with increasing pressure and temperature. the relatively higher surface excess of the carbon dioxide + n-decane system results in a steeper decrease in its ift as a function of pressure. Such systematic investigations may help to understand the behavior of the carbon dioxide-oil system in the presence of impurities such as methane for the design and operation of carbon capture and storage and enhanced oil recovery processes.

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“…51 Later, Sauer and Gross 36 adopted the previously mentioned approach and treated λ as an adjustable parameter and showed that it can be treated as a unique parameter for all compounds they studied. They proposed two dierent dispersion functionals based on WDA, one of which slightly dierent than the one proposed by Shen et al 31 More recently, Wang et al 37 proposed a functional also using the PC-SAFT dispersion term in the functional form, and treat it locally together with the weighted densities dened in mFMT in order to account for short range interactions. The long range interactions are included in a non-local functional.…”

Section: Introductionmentioning

confidence: 99%

“…As mentioned before, in the bulk limit where the local particle density tends to the bulk density, the DFT implementations reduce to the bulk equation of state used to define the free energy functional. The most relevant examples of these implementations are SAFT with potential of variable range (SAFT-VR), − interfacial SAFT (iSAFT), − the perturbed-chain SAFT (PC-SAFT), − most recently SAFT-γ, − and the work of Wu et al − In general, all implementations are in good agreement with molecular simulations of hard sphere fluids thanks to the very successful fundamental measure theory (FMT) originally from Rosenfeld, and later modified simultaneously by Yu and Wu (mFMT) and Roth et al (White Bear FMT) . The contribution due to chain formation is usually computed according to Tripathi and Chapman, or with the term derived by Yu and Wu that makes use of weighted densities defined in mFMT.…”

Section: Introductionmentioning

confidence: 99%

Gas Adsorption and Interfacial Tension with Classical Density Functional Theory

Vergara

Kontogeorgis

2019

Ind. Eng. Chem. Res.

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A Classical Density Functional Theory (DFT) that reduces to the Perturbed Chain Statistical Associating Fluid Theory equation of state has been implemented. This DFT implementation allows the use of molecular and binary interactions parameters tted to vapor-liquid equilibrium of pure compounds and binary mixtures, respectively. Dierent functionals of dispersion forces are investigated and applied to the calculation of interfacial tension and adsorption of pure gases and their mixtures. The predictions of interfacial tension have been compared with both molecular simulations and experimental data, and good agreements have been seen. The DFT approaches also show good performance in correlating and predicting gas adsorption, and they are further compared with Multicomponent Potential Theory of Adsorption and other DFT approaches available in the literature. 1

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An interfacial statistical associating fluid theory (iSAFT) approach for surface/interfacial tension predictions

Cited by 15 publications

References 44 publications

Bulk and Interfacial Properties of the Decane + Water System in the Presence of Methane, Carbon Dioxide, and Their Mixture

Bulk and Interfacial Properties of the Decane + Water System in the Presence of Methane, Carbon Dioxide, and Their Mixture

Bulk and Interfacial Properties of the Decane + Brine System in the Presence of Carbon Dioxide, Methane, and Their Mixture

Gas Adsorption and Interfacial Tension with Classical Density Functional Theory

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