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

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

“…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.…”

“…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).…”

“…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 …”

“…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.…”

“…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.…”