Naphthenic Acids Aggregation: The Role of Salinity
Abstract
:1. Introduction
2. Materials and Methods
2.1. Quantum Chemical Continuum Solvent Calculations
2.2. Molecular Dynamics Simulations
- 35 g/L—called here “low salinity” solution, comparable to injection water salinity; and
- 90 g/L—called here “high salinity” solution, comparable to the salinity of some pre-salt regions.
3. Results and Discussion
3.1. Hydrophobicity of NAs
3.2. Aggregation Propensity of NAs
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Data Availability Statement
Conflicts of Interest
References
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NA Type | log PN | log PI | log D (pH = 7) | log D (pH = 8) |
---|---|---|---|---|
c9 | 2.26 | −2.14 | 0.16 | −0.82 |
c10 aromatic | 2.41 | −2.02 | 0.31 | −0.67 |
c10 | 2.78 | −1.62 | 0.68 | −0.30 |
c11 | 3.26 | −1.16 | 1.16 | 0.18 |
c12 | 3.81 | −0.63 | 1.71 | 0.73 |
c14 | 4.81 | 0.41 | 2.71 | 1.73 |
NA Type | Water | Low Salinity Solution | High Salinity Solution |
---|---|---|---|
c9 | 19.5% | 29.4% | 93.0% |
c10 aromatic | 21.0% | 29.7% | 85.0% |
c10 | 32.7% | 93.5% | 98.1% |
c11 | 81.3% | 98.5% | 99.4% |
c12 | 94.1% | 99.6% | 100% |
c14 | 99.4% | 100% | 100% |
mixture | 66.3% | 91.1% | 97.2% |
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Cunha, R.D.; Ferreira, L.J.; Orestes, E.; Coutinho-Neto, M.D.; de Almeida, J.M.; Carvalho, R.M.; Maciel, C.D.; Curutchet, C.; Homem-de-Mello, P. Naphthenic Acids Aggregation: The Role of Salinity. Computation 2022, 10, 170. https://doi.org/10.3390/computation10100170
Cunha RD, Ferreira LJ, Orestes E, Coutinho-Neto MD, de Almeida JM, Carvalho RM, Maciel CD, Curutchet C, Homem-de-Mello P. Naphthenic Acids Aggregation: The Role of Salinity. Computation. 2022; 10(10):170. https://doi.org/10.3390/computation10100170
Chicago/Turabian StyleCunha, Renato D., Livia J. Ferreira, Ednilsom Orestes, Mauricio D. Coutinho-Neto, James M. de Almeida, Rogério M. Carvalho, Cleiton D. Maciel, Carles Curutchet, and Paula Homem-de-Mello. 2022. "Naphthenic Acids Aggregation: The Role of Salinity" Computation 10, no. 10: 170. https://doi.org/10.3390/computation10100170