Phase equilibria and interfacial properties of selected methane + n-alkane binary mixtures

Mejı́a, Andrés; Cartes, Marcela; Chaparro, Gustavo; Feria, Esther; Blas, Felipe J.; Mı́guez, José Manuel; Algaba, Jesús; Müller, Erich A.

doi:10.1016/j.molliq.2021.116918

Cited by 8 publications

(20 citation statements)

References 53 publications

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“…Molecular simulations have also offered great insights into the two-phase behavior of alkane in the presence of CH 4 , CO 2 , and their mixture. − Figure displays the simulated density profiles for systems of n -decane in the presence of CH 4 and/or CO 2 . It can be seen that these profiles are in reasonable agreement with the ones we obtained using DGT based on PC-SAFT EoS.…”

Section: Alkane In the Presence Of Ch4 Co2 And Their Mixturesupporting

confidence: 73%

“…Molecular simulation methods such as Monte Carlo and molecular dynamics (MD) have proven to be very useful in studying bulk and interfacial properties of brine+CH 4 /CO 2 ,− and alkane+CH 4 /CO 2 − systems. Here, we concentrate on MD simulations, the details of which can be found in, for example, our previous studies. ,,,,, In brief, MD simulation packages such as LAMMPS and GROMACS were used to simulate brine (up to 2.7 mol/kg NaCl or CaCl 2 ) or alkane in the presence of CH 4 , CO 2 , and their mixture under reservoir conditions (311–473 K, up to 100 MPa).…”

Section: Methodsmentioning

confidence: 99%

“…Note that coarse-grained simulations have also been applied to study the bulk and interfacial properties of brine+CH 4 /CO 2 and alkane+CH 4 /CO 2 systems. ,,,,, Here, for example, molecules are described as freely jointed tangent spheres that interact with each other according to an effective pairwise Mie potential, where CH 4 was represented by one single sphere and C 10 H 22 as three tangent spheres …”

Section: Methodsmentioning

confidence: 99%

“…Theoretical modeling has also proven to be very useful in studying bulk and interfacial properties of brine+CH 4 /CO 2 ,,,− and alkane+CH 4 /CO 2 ,,,,,,,− systems. Here, we concentrate on density gradient theory (DGT) combined with, for example, the cubic-plus-association (CPA), the volume translated predictive Peng–Robinson 1978 (VT-PPR78), or the perturbed-chain statistical associating fluid theory (PC-SAFT) equation of state (EoS), the details of which can be found in, for example, our previous studies. ,,,,− To account for salt effects, the fugacity coefficient term of a nonelectrolyte ϕ i was estimated by where ϕ i EoS denotes the fugacity coefficient from, for example, the CPA EoS (without electrostatic effects) and γ i EL represents the Debye–Hückel activity coefficient.…”

Section: Methodsmentioning

confidence: 99%

“…Molecular simulations have been extensively used to study the bulk and interfacial properties of brine ,− or alkane − in the presence of CH 4 , CO 2 , and their mixture. These investigations have shown that CO 2 is preferentially dissolved in the water-rich or alkane-rich phase and enriched at the interface from the CH 4 /CO 2 equimolar mixture.…”

Section: Introductionmentioning

confidence: 99%

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Bulk and Interfacial Properties of Brine or Alkane in the Presence of Carbon Dioxide, Methane, and Their Mixture

Nair

Ruslan

Hincapie

et al. 2022

Ind. Eng. Chem. Res.

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We present an overview of the molecular simulations performed to understand the two-phase behavior of brine or alkane in the presence of CH4, CO2, and their mixture at reservoir conditions. The simulation results of bulk and interfacial properties of these systems compared well with experimental data and theoretical estimates obtained using, for example, density gradient theory based on CPA (with Debye–Hückel electrostatic term) and PC-SAFT EoSs. Here, CO2 is preferentially dissolved in the water-rich or alkane-rich phase and enriched at the interface from the CH4/CO2 equimolar mixture. The fact that the interfacial enrichment in CO2 was much higher than that of CH4 explained the relatively steep decrease in the interfacial tension (IFT) with pressure in brine+CO2 and alkane+CO2 systems. IFTs of brine+CH4+CO2 and alkane+CH4+CO2 systems decreased with increasing mole fraction of CO2 in the CH4/CO2-rich phase. Solubilities of CH4 and CO2 in the water-rich phase decreased with the addition of salt (salting-out effect). This effect followed the order NaCl < CaCl2. IFTs of brine+CH4/CO2 systems linearly increased as the salt concentration increased. Here, the larger slopes in the presence of CaCl2 are due to stronger hydration and repulsion from the interface of Ca2+ ions. Solubilities of CH4 and CO2 in the alkane-rich phase generally decreased with increasing alkane size n c. These solubilities were relatively lower in the cycloalkane-rich phase, while linear and branched alkanes gave similar results. IFTs of alkane+CH4/CO2 systems increased as n c increased and a relatively high IFT was obtained in cycloalkane+CH4/CO2 systems.

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