Evaluating a Novel Theoretical Strategy for the Screening DES(s) for Potential Application in EOR Processes Using Quantum Mechanics Calculations †
Abstract
:1. Introduction
2. Computational Details
3. Results and Discussion
3.1. Evaluation of DES–Oil–Rock–Water Interactions as Molecular Descriptors for EOR Performance
3.2. Interaction of the Reservoir Species with DESs Using DFT Calculation
3.3. Screening of the Different DESs for EOR Applications
4. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Descriptions | Code/Symbol | DFT-E (eV) | Structure |
---|---|---|---|
CHL-GLC | OH-H-HO | −30,855.21 | |
CHL-EGL | Cl-HO-H | −27,738.32 | |
CHL-URE | Cl-H | −27,603.00 | |
Silicate (Straight) | Ss | −11,971.06 | |
Silicate (Triangular) | St | −11,968.92 | |
Oil Model (Pentane) | C5 | −5381.64 | |
Oil Model (Benzene) | BZ | −6319.81 | |
Water | W | −2079.19 | |
Sodium Chloride (Brine) | Br | −16,939.80 |
Label | E (eV) | BE-C5 (eV) | BE-BZ (eV) | BE-Ss (eV) | BE-St (eV) |
---|---|---|---|---|---|
CHL-EGL[Ss] | −2.52 | - | - | −0.02 | - |
CHL-EGL[Ss][1] | 0.11 | - | - | 2.61 | - |
CHL-EGL[Ss][2] | 5.27 | - | - | 7.77 | - |
CHL-EGL[Ss][3] | 8.10 | - | - | 10.6 | - |
CHL-EGL[St] | 0.64 | - | - | - | 0.39 |
CHL-EGL[St][1] | −1.78 | - | - | - | −2.03 |
CHL-EGL[St][2] | 2.70 | - | - | - | 2.45 |
CHL-EGL[St][3] | 0.97 | - | - | - | 0.72 |
CHL-EGL[C5] | 0.05 | 0.17 | - | - | - |
CHL-EGL[C5][1] | 1.18 | 1.3 | - | - | - |
CHL-EGL[C5][2] | 2.58 | 2.7 | - | - | - |
CHL-EGL[C5][3] | 3.84 | 3.96 | - | - | - |
CHL-EGL[BZ] | 2.31 | - | −0.06 | - | - |
CHL-EGL[BZ][1] | 3.7 | - | 1.32 | - | - |
CHL-EGL[BZ][2] | 5.24 | - | 2.87 | - | - |
CHL-EGL[BZ][3] | 12.38 | - | 10 | - | - |
CHL-EGL[BZ][4] | 8.33 | - | 5.95 | - | - |
Overall/CHL-EGL | - | 0.17 | −0.06 | −0.02 | −2.03 |
Label | Interact | E (eV) | BE-BZ (eV) | BE-St (eV) | BE-St/BZ (eV) | BE-St/W(eV) | BE-Brine/BZ |
---|---|---|---|---|---|---|---|
CL-HO-H | DES | −27,738.32 | - | - | - | - | |
CL-HO-H[BZ] | DES-BZ | −34,058.13 | 0.00 | - | - | - | |
SiO2s | Ss | −11,971.06 | - | - | - | - | |
SiO2t | St | −11,968.92 | - | - | - | - | |
C5 | C5 | −5381.64 | - | - | - | - | |
SiO2t[BZ] | St-BZ | −18,288.69 | - | - | 0.05 | - | |
Benzene | BZ | −6319.81 | - | - | - | - | |
Water | W | −2079.19 | - | - | - | - | |
NaCl | Brine | −16,939.80 | |||||
St[water][3] | Ss-W | −14,048.52 | - | - | - | −0.41 | |
NaCl[BZ] | Brine-BZ | −23,257.02 | −0.58 | ||||
CL-HO-H[St][1] | DES-St | −39,708.52 | - | −1.28 | - | - |
Label | E (eV) | BE-C5 (eV) | BE-BZ (eV) | BE-Ss (eV) | BE-St (eV) |
---|---|---|---|---|---|
CHL-GLC[Ss] | −8.08 | - | - | 0.63 | - |
CHL-GLC[Ss][1] | −1.94 | - | - | 6.76 | - |
CHL-GLC[Ss][2] | −4.82 | - | - | 3.89 | - |
CHL-GLC[Ss][3] | −4.89 | - | - | 3.82 | - |
CHL-GLC[St] | −6.13 | - | - | - | −0.17 |
CHL-GLC[St][1] | −4 | - | - | - | 1.96 |
CHL-GLC[St][2] | −5.53 | - | - | - | 0.42 |
CHL-GLC[St][3] | −2.6 | - | - | - | 3.36 |
CHL-GLC[C5] | −6.74 | −0.42 | - | - | - |
CHL-GLC[C5][1] | −5.68 | 0.65 | - | - | - |
CHL-GLC[C5][2] | −4.94 | 1.38 | - | - | - |
CHL-GLC[C5][3] | −5.09 | 1.24 | - | - | - |
CHL-GLC[BZ] | −4.35 | - | −0.52 | - | - |
CHL-GLC[BZ][1] | 1.89 | - | 5.72 | - | - |
CHL-GLC[BZ][2] | −3.44 | - | 0.39 | - | - |
CHL-GLC[BZ][3] | 4.61 | - | 8.44 | - | - |
Overall | - | −0.42 | −0.52 | 0.63 | −0.17 |
Label | Interact | E (eV) | BE-BZ (eV) | BE-St (eV) | BE-St/BZ (eV) | BE-St/Water (eV) | BE-Brine/BZ |
---|---|---|---|---|---|---|---|
OH-H-HO[St] | St | −42,825.3 | - | −1.17 | - | - | - |
OH-H-HO | des | −30,855.21 | - | - | - | - | - |
OH-H-HO[BZ] | BZ | −37,175.18 | −0.16 | - | - | - | - |
SiO2s | Ss | −11,971.06 | - | - | - | - | - |
SiO2t | St | −11,968.92 | - | - | - | - | - |
C5 | C | −5381.64 | - | - | - | - | - |
Benzene | BZ | −6319.81 | - | - | - | - | |
Water | W | −2079.19 | - | - | - | - | - |
SiO2t[benzene] | St-BZ | −18,288.69 | - | - | 0.05 | - | - |
SiO2t[water][3] | Ss-W | −14,048.52 | - | - | - | −0.41 | - |
NaCl | Brine | −16,939.80 | - | - | - | - | - |
NaCl[BZ] | Brine-BZ | −23,257.02 | - | - | - | - | −0.58 |
Label | E (eV) | BE-C5 (eV) | BE-BZ (eV) | BE-Ss (eV) | BE-St (eV) |
---|---|---|---|---|---|
CHL-URE[Ss] | −0.88 | - | - | 1.44 | - |
CHL-URE[Ss][1] | 3.56 | - | - | 5.88 | - |
CHL-URE[Ss][2] | −1.67 | - | - | 0.65 | - |
CHL-URE[Ss][3] | 3.25 | - | - | 5.57 | - |
CHL-URE[Ss][4] | 5.1 | - | - | 7.42 | - |
CHL-URE[Ss][5] | 2.6 | - | - | 4.92 | - |
CHL-URE[St] | 0.3 | - | - | - | −0.13 |
CHL-URE[St][1] | −0.65 | - | - | - | −1.08 |
CHL-URE[St][2] | 0.53 | - | - | - | 0.1 |
CHL-URE[St][3] | 2.82 | - | - | - | 2.38 |
CHL-URE[C5] | 0.05 | −0.01 | - | - | - |
CHL-URE[C5][1] | 2.29 | 2.23 | - | - | - |
CHL-URE[C5][2] | 1.04 | 0.98 | - | - | - |
CHL-URE[C5][3] | 3.1 | 3.04 | - | - | - |
CHL-URE[BZ] | 2.53 | - | −0.03 | - | - |
CHL-URE[BZ][1] | 5.17 | - | 2.62 | - | - |
CHL-URE[BZ][2] | 3.59 | - | 1.03 | - | - |
CHL-URE[BZ][3] | 8.74 | - | 6.18 | - | - |
CHL-URE[BZ][4] | 11.43 | - | 8.87 | - | - |
Overall | - | −0.01 | −0.03 | 0.65 | −1.08 |
Label | Interact | E (eV) | BE-BZ (eV) | BE-St (eV) | BE-St/BZ (eV) |
---|---|---|---|---|---|
Cl-H[St][1] | St | −39,573.28 | - | −1.36 | - |
Cl-H | DES | −27,603 | - | - | - |
Cl-H[BZ] | B | −33,922.91 | −0.1 | - | - |
SiO2t | St | −11,968.92 | - | - | - |
Benzene | BZ | −6319.81 | - | - | - |
SiO2t[BZ] | St-B | −18,288.69 | - | - | 0.05 |
DES | DES/Oil (eV) | St/Oil (eV) | DES/St (eV) | W/St (eV) | St/DES (eV) | Oil/St (eV) | DES/Oil (eV) | Oil/Brine (eV) |
---|---|---|---|---|---|---|---|---|
CHL-URE | −0.10 | 0.05 | −1.36 | −0.41 | −1.36 | 0.05 | −0.16 | −0.58 |
CHL-GLC | −0.16 | 0.05 | −1.17 | −0.41 | −1.17 | 0.05 | 0 | −0.58 |
CHL-EGL | 0.00 | 0.05 | −1.28 | −0.41 | −1.28 | 0.05 | −0.1 | −0.58 |
DES | DES/Oil > St/Oil | DES/St < W/St | St/DES > Oil/St | DES/Oil < Oil/Brine |
---|---|---|---|---|
CHL-URE | −0.10 > 0.05 | −1.36 > −0.41 | −1.36 > 0.05 | −0.1 < −0.58 |
CHL-GLC | −0.16 > 0.05 | −1.17 > −0.41 | −1.17 > 0.05 | −0.16 < −0.58 |
CHL-EGL | 0.00 > 0.05 | −1.28 > −0.41 | −1.28 > 0.05 | 0 < −0.58 |
DES | EXPT.IFT (mN/m) | EXPT.ADS (mg/g) | EXPT.AOR (%) | Reference |
---|---|---|---|---|
CHL-URE | 4.3 | 9.5 | 25 | [1] |
CHL-GLC | 1.52 | 10.5 | 22 | [1] |
CHL-EGL | 5 | 8.5 | 15 | [1] |
DES | DES/Oil > St/Oil | DES/St < W/St | DES/St > St/Oil | DES/Oil < Brine/Oil |
---|---|---|---|---|
CHL-URE | 3.00 | −2.32 | 28.20 | 0.83 |
CHL-GLC | 4.20 | −1.85 | 24.40 | 0.73 |
CHL-EGL | 1.00 | −2.12 | 26.60 | 1.00 |
SUM | 8.20 | −6.29 | 79.20 | 2.55 |
DES | DES/Oil > St/Oil | DES/St < W/St | DES/St > St/Oil | DES/Oil < Brine/Oil | AVG-RECOVERY |
---|---|---|---|---|---|
CHL-URE | 0.37 | 0.32 | 0.36 | 0.32 | 0.34 |
CHL-GLC | 0.51 | 0.35 | 0.31 | 0.28 | 0.36 |
CHL-EGL | 0.12 | 0.33 | 0.34 | 0.39 | 0.30 |
SUM | 1.00 | 1.00 | 1.00 | 1.00 | 1.00 |
EXPT.IFT | EXPT.ADS | EXPT.AOR | ||
---|---|---|---|---|
AVG/X | −0.87 | 0.98 | 0.80 | AVG |
COL1/X | −0.89 | 0.99 | 0.78 | d/oil > s/oil |
COL2/X | −0.81 | 0.58 | −0.20 | d/s < w/s |
COL3/X | 0.81 | −0.58 | 0.20 | d/s > s/oil |
COL4/X | 0.89 | −0.99 | −0.78 | d/oil < b/oil |
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Uzochukwu, M.I.; Oyegoke, T.; Momoh, R.O.; Isa, M.T.; Shuwa, S.M.; Jibril, B.Y. Evaluating a Novel Theoretical Strategy for the Screening DES(s) for Potential Application in EOR Processes Using Quantum Mechanics Calculations. Chem. Proc. 2023, 14, 86. https://doi.org/10.3390/ecsoc-27-16040
Uzochukwu MI, Oyegoke T, Momoh RO, Isa MT, Shuwa SM, Jibril BY. Evaluating a Novel Theoretical Strategy for the Screening DES(s) for Potential Application in EOR Processes Using Quantum Mechanics Calculations. Chemistry Proceedings. 2023; 14(1):86. https://doi.org/10.3390/ecsoc-27-16040
Chicago/Turabian StyleUzochukwu, Maryann I., Toyese Oyegoke, Raheem O. Momoh, Muhammed T. Isa, Suleiman M. Shuwa, and Baba Y. Jibril. 2023. "Evaluating a Novel Theoretical Strategy for the Screening DES(s) for Potential Application in EOR Processes Using Quantum Mechanics Calculations" Chemistry Proceedings 14, no. 1: 86. https://doi.org/10.3390/ecsoc-27-16040