Molecular dynamics simulations of asphaltenes at the oil-water interface: From nanoaggregation to thin-film formation

Energy and Fuels

Volumn 27, Issue 4, 2013, Pages 1838-1845

  Mikami, Yohei ^a   Liang, Yunfeng ^a   Matsuoka, Toshifumi ^a   Boek, Edo S ^b  

^a KYOTO UNIVERSITY   (Japan)

^b IMPERIAL COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

INTERFACIAL BEHAVIORS; INTERFACIAL SYSTEMS; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR OSCILLATIONS; NANOAGGREGATION; NANOSCALE AGGREGATES; OIL WATER INTERFACES; THIN FILM FORMATION;

HEPTANE; MOLECULAR DYNAMICS; MOLECULES; ORGANIC SOLVENTS; PHASE INTERFACES; TOLUENE;

ASPHALTENES;

EID: 84876487438     PISSN: 08870624     EISSN: 15205029     Source Type: Journal    
DOI: 10.1021/ef301610q     Document Type: Conference Paper

References (45)

1. Moore, F. G.; Richmond, G. L. Integration or segregation: How do molecules behave at oil/water interfaces? Acc. Chem. Res. 2008, 41, 739-748
2. Benjamin, I. Molecular structure and dynamics at liquid-liquid interfaces Annu. Rev. Phys. Chem. 1997, 48, 407-451
3. Jungwirth, P.; Finlayson-Pitts, B. J.; Tobias, D. J. Introduction: Structure and chemistry at aqueous interfaces Chem. Rev. 2006, 106, 1137-1139
4. Sjoblom, J.; Aske, N.; Auflem, I. H.; Brandal, O.; Havre, T. E.; Sather, O.; Westvik, A.; Johnsen, E. E.; Kallevik, H. Our current understanding of water-in-crude oil emulsions. Recent characterization techniques and high pressure performance Adv. Colloids Interface Sci. 2003, 100-102, 399-473
5. Fan, Y.; Simon, S.; Sjoblom, J. Interfacial shear rheology of asphaltenes at oil-water interface and its relation to emulsion stability: Influence of concentration, solvent aromaticity and nonionic surfactant Colloids Surf., A 2010, 366, 120-128
6. McLean, J. D.; Kilpatrick, P. K. Effects of asphaltene aggregation in model heptane-toluene mixtures on stability of water-in-oil emulsions J. Colloid Interface Sci. 1997, 196, 23-34
7. Zhang, L. Y.; Lopetinsky, R.; Xu, Z.; Masliyah, J. H. Asphaltene films at a toluene/water interface Energy Fuels 2007, 21, 274-285
8. Li, M.; Xu, M.; Ma, Y.; Wu, Z.; Christy, A. A. Interfacial film properties of asphaltenes and resins Fuel 2002, 81, 1847-1853
9. Petersen, K. S.; Christensen, P. L. Phase Behavior of Petroleum Reservoir Fluids; CRC Press (Taylor and Francis Group): Boca Raton, FL, 2007.
10. Dickie, J. P.; Yen, T. F. Macrostructures of the asphaltic fractions by various instrumental methods Anal. Chem. 1967, 39, 1847-1852
11. Mullins, O. C. The modified Yen model Energy Fuels 2010, 24, 2179-2207
12. Headen, T. F.; Boek, E. S.; Stellbrink, J.; Scheven, U. M. Small angle neutron scattering (SANS and V-SANS) study of asphaltene aggregates in crude oil Langmuir 2009, 25, 422-428
13. Barre, L.; Simon, S.; Palermo, T. Solution properties of asphaltenes Langmuir 2008, 24, 3709-3717
14. Mostowfi, F.; Indo, K.; Mullins, O. C.; McFarlane, R. Asphaltene nanoaggregates studied by centrifugation Energy Fuels 2009, 23, 1194-1200
15. Boek, E. S.; Ladva, H. K.; Crawshaw, J. P.; Padding, J. T. Deposition of colloidal asphaltene in capillary flow: Experiments and mescoscopic simulation Energy Fuels 2008, 22, 805-813
16. Headen, T. F.; Boek, E. S.; Skipper, N. T. Evidence for asphaltene nanoaggregation in toluene and heptane from molecular dynamics simulations Energy Fuels 2009, 23, 1220-1229
17. Boek, E. S.; Wilson, A. D.; Padding, J. T.; Headen, T. F.; Crawshaw, J. P. Multi-scale simulation and experimental studies of asphaltene aggregation and deposition in capillary flow Energy Fuels 2010, 24, 2361-2368
18. Headen, T. F.; Boek, E. S. Molecular dynamics simulations of asphaltene aggregation in supercritical carbon dioxide with and without limonene Energy Fuels 2011, 25, 503-508
19. Gray, M. R.; Tykwinski, R. R.; Stryker, J. M.; Tan, X. Supramolecular assembly model for aggregation of petroleum asphaltenes Energy Fuels 2011, 25, 3125-3134
20. Wang, S.; Liu, J.; Zhang, L.; Masliyah, J.; Xu, Z. Interaction forces between asphaltenes surfaces in organic solvents Langmuir 2010, 26, 183-190
21. Zahabi, A.; Gray, M. R. Kinetics and properties of asphaltene adsorption on surfaces Energy Fuels 2012, 26, 1009-1018
22. Kunieda, M.; Nakaoka, K.; Liang, Y.; Miranda, C. R.; Ueda, A.; Takahashi, S.; Okabe, H.; Matsuoka, T. Self-accumulation of aromatics at the oil-water interface through weak hydrogen bonding J. Am. Chem. Soc. 2010, 132, 18281-18286
23. Kunieda, M.; Liang, Y.; Fukunaka, Y.; Matsuoka, T.; Takamura, K.; Loahardjo, N.; Winoto, W.; Morrow, N. R. Spreding of multi-component oils on water Energy Fuels 2012, 26, 2736-2741
24. Kuznicki, T.; Masliyah, J. H.; Bhattacharjee, S. Molecular dynamics study of model molecules resembling asphaltene-like structures in aqueous organic solvent systems Energy Fuels 2008, 22, 2379-2389
25. Kuznicki, T.; Masliyah, J. H.; Bhattacharjee, S. Aggregation and partitioning of model asphaltenes at toluene-water interfaces: Molecular dynamics simulations Energy Fuels 2009, 23, 5027-5035
26. Zhang, L.; Greenfield, M. L. Molecular orientation in model asphalts using molecular simulation Energy Fuels 2007, 21, 1102-1111
27. Zhang, L.; Greenfield, M. L. Relaxation time, diffusion, and viscosity analysis of model asphalt systems using molecular simulation J. Chem. Phys. 2007, 127, 195502
28. Pacheco-Sanchez, J. H.; Zaragoza, I. P.; Martinez-Magadan, J. M. Asphaltene aggregation under vacuum at different temperature by molecular dynamics Energy Fuels 2003, 17, 1346-1355
29. Pacheco-Sanchez, J. H.; Alvarez-Ramirez, F.; Martinez-Magadan, J. M. Morphology of aggregated asphaltene structural models Energy Fuels 2004, 18, 1676-1686
30. Carauta, A. N. M.; Seidl, P. R.; Chrisman, E. C. A. N.; Correia, J. C. G.; de O. Menechini, P.; Silva, D. M.; Leal, K. Z.; de Menezes, S. M. C.; de Souza, W. F.; Teixeira, M. A. G. Modeling solvent effects on asphaltene dimers Energy Fuels 2005, 19, 1245-1251
31. Li, D. D.; Greenfield, M. L. High internal energies of proposed asphaltene structures Energy Fuels 2011, 25, 3698-3705
32. Greenfield, M. L. Molecular modeling and simulation of asphaltenes and bituminous materials Int. J. Pavement Eng. 2011, 12, 325-341
33. Artok, L.; Su, Y.; Hirose, Y.; Hosokawa, M.; Murata, S.; Nomura, M. Structure and reactivity of petroleum-derived asphaltene Energy Fuels 1999, 13, 287-296
34. Groenzin, H.; Mullins, O. C. Molecular size and structures of asphaltenes from various sources Energy Fuels 2000, 14, 677-684
35. Sheremata, J. M.; Gray, M. R.; Dettman, H. D.; McCaffrey, W. C. Quantitative molecular representation and sequential optimization of Athabasca asphaltenes Energy Fuels 2004, 18, 1377-1384
36. Boek, E. S.; Yakovlev, D. S.; Headen, T. F. Quantitative molecular representation of asphaltenes and molecular dynamics simulation of their aggregation Energy Fuels 2009, 23, 1209-1219
37. Al Halwachi, H. K.; Yakovlev, D. S.; Boek, E. S. Systematic optimization of asphaltene molecular structure and molecular weight using the quantitative molecular representation approach Energy Fuels 2012, 26, 6177-6185
38. Hess, B.; Kutzner, C.; van der Spoel, D.; Lindahl, E. GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 2008, 4, 435-447
39. Jorgensen, W. L.; Maxwell, D. S.; Tirado-Rives, J. J. Am. Chem. Soc. 1996, 118, 11225-11236
40. Jorgensen, W. L.; Laird, E. R.; Nguyen, T. B.; Tirado-Rives, J. J. Comput. Chem. 1993, 14, 206-215
41. Berendsen, H.; Grigera, J.; Straatsma, T. The missing term in effective pair potentials J. Phys. Chem. 1987, 91, 6269-6271
42. Nose, S. A molecular dynamics method for simulations in the canonical ensemble Mol. Phys. 1984, 52, 255-268
43. Parrinello, M.; Rahman, A. Strain fluctuations and elastic constants J. Chem. Phys. 1983, 76, 2662-2666
44. Essmann, U.; Perera, L.; Berkowitz, M. L.; Darden, T.; Lee, H.; Pedersen, L. G. A smooth particle mesh Ewald method J. Chem. Phys. 1995, 103, 8577-8593
45. Humphrey, W.; Dalke, A.; Schulten, K. VMD: Visual molecular dynamics J. Mol. Graphics 1996, 14, 33-38