Correction to “Molecular Dynamics Simulations of the Vapor–Liquid Equilibria in CO₂/n-Pentane, Propane/n-Pentane, and Propane/n-Hexane Binary Mixtures”

Abstract

Metrics & MoreArticle Recommendations * sı Supporting Information I n our article we have inadvertently used erroneous values for the calculated pressures, which are generally lower than the correct values. The error does not affect the main results or the conclusions of the study. Figures with the corrected plots are provided below. The Supporting Information, which lists all the numerical values, has also been revised.Additionally, the discussion in the second paragraph of section 3.2 ("IFTs of Binary Mixtures") has to be modified, since the MD simulations no longer appear to underestimate the interfacial tension (IFT) at the low pressures and temperatures. Rather, due to the correct pressure being higher, the IFT under these conditions now appears higher than the experimental values (corrected Figures 4−6), consistent with the results for the pure components (Figure 3). Our conclusions that the comparison is affected by the computed pressure are valid, but the MD overestimates the pressure, rather than underestimating it. The tendency of the CHARMM force field to give high vapor pressures has been noted previously. 1 Likewise, in section 3.3 ("Vapor and Liquid Phase Densities") the mention of the systematic underestimation of the IFT at the end of the second paragraph should be disregarded. With the corrected pressure values the computed densities are in a much better agreement with experiments (corrected Figure 7).

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).…”

“…Figures and display the IFTs for alkane in the presence of CH 4 , CO 2 , and their mixture obtained from simulations, ,,,,, theory, ,,,, and experiments. ,,,,− The AAD between theoretical (DGT with VT-PPR78 EoS) and experimental IFTs was ∼9%. , For these systems, the IFTs decreased as the pressure increased. IFTs of the CO 2 +alkane system decreased sharply as the pressure increased, particularly at low temperatures.…”

“…Saturated densities for (a) n -decane+CH 4 and n -decane+CO 2 and (b) alkane+CO 2 systems at 343 K. The open symbols represent simulation results. ,,,,, Also shown are the theoretical results (lines) ,,,, and experimental results ,− (solid symbols).…”

“…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.…”