Self-Accumulation of Uncharged Polyaromatic Surfactants at Crude Oil–Water Interface: A Mesoscopic DPD Study

Abstract

The dissipative particle dynamics (DPD) technique was applied to study the behavior of several uncharged perylene bisimide-based polyaromatic surfactant (PAS) molecules, with the same polyaromatic core but with different terminal functional types (TP, C5Pe, PAP, and PCH) at the crude oil–water interface. We considered the SARA crude oil model with Persian Gulf oil field composition, which includes saturates, 59%; aromatics, 28.5%; resins, 9.7%; and asphaltenes, 2.8% at two temperatures 298 and 363 K. The DPD interaction parameters for the bead pairs needed in the DPD simulations were evaluated by using the well-known correlation equation, where the required Flory–Huggins interaction parameter in this equation was calculated by the blend methodology model. The results indicated that the C5Pe terminal functional type of PAS is absorbed more effectively on the water droplet interface in the crude oil system and can reduce the interfacial tension (IFT) to facilitate the oil–water separation. The results of this simulation can be used to choose proper demulsifier surfactant for application in various processes in the oil industry as well as enhanced oil recovery (EOR).

Zwitterionic Membrane via Nonsolvent Induced Phase Separation: A Computer Simulation Study

“…There is a correlation between a ij and Florry–Huggins parameter χ ij where a ii is the interaction parameter between the same beads; it can be calculated through the formula given by Groot and Rabone: where k –1 is the dimensionless compressibility factor for water at room temperature and pressure with the value of 15.98; N m is the number of water molecules represented by one DPD water bead (here N m = 3); α = 0.01 ± 0.001; The bead density ρ is set to 3, so we can get a ii = 78. χ ij can be calculated by the BLENDS module of Materials Studio 7.0 software. Combining Monte Carlo simulations and a revised Flory–Huggins model, BLENDS module calculates the χ ij from the blend energy and has been applied in DPD studies. , Table shows the repulsive parameters calculated by COMPASS II , force field at 298 K. The calculation result shows that all a ij between D and polymer beads are smaller than those between W and polymer beads. This indicates that DMF is the good solvent for the polymer while water is nonsolvent.…”

Machine learning and molecular dynamics simulation-assisted evolutionary design and discovery pipeline to screen efficient small molecule acceptors for PTB7-Th-based organic solar cells with over 15% efficiency

“…There are several reports that the Blend module gives results with a large variation. [65][66][67] In the majority of experimental studies, a higher PCE is reported for c values between 0-3. 60,63 Keeping the lower accuracy of the theoretical method in mind, we selected SMAs with c between 6 and À6.…”

Molecular Modeling Approach to Determine the Flory‐Huggins Interaction Parameter for Polymer Miscibility Analysis

“…It should be noted that Blends module of Materials Studio has been observed to give results with a large variation . To combat this, we utilized post‐processing and data analysis steps developed by the authors which improved the accuracy of the resultant χ‐values significantly.…”