Sorption and distribution of asphaltene, resin, aromatic and saturate fractions of heavy crude oil on quartz surface: Molecular dynamic simulation

Chemosphere

Volumn 92, Issue 11, 2013, Pages 1465-1471

  Wu, Guozhong ^a   He, Lin ^b   Chen, Daoyi ^a  

^a TSINGHUA UNIVERSITY   (China)

^b TIANJIN UNIVERSITY   (China)

Author keywords

Diffusion; Distribution; Heavy crude oil; Molecular dynamic simulation; Sorption

Indexed keywords

AROMATIC COMPOUNDS; AROMATIZATION; ASPHALTENES; CRUDE OIL; DIFFUSION; MOLECULAR DYNAMICS; QUARTZ; RESINS; RISK ASSESSMENT; SOIL CONSERVATION; SOIL POLLUTION; SORPTION; VAN DER WAALS FORCES;

DISTRIBUTION; HEAVY CRUDE OIL; MOLECULAR COMPONENTS; MOLECULAR SCALE; OIL DISTRIBUTIONS; QUARTZ SURFACES; SOIL REMEDIATION; VAN DER WAALS ENERGIES;

PETROLEUM TRANSPORTATION;

AROMATIC COMPOUND; ASPHALTENE; CHEMICAL COMPOUND; PETROLEUM; RESIN; SILICON DIOXIDE; UNCLASSIFIED DRUG;

ASPHALTENE; CRUDE OIL; DIFFUSION; HEAVY OIL; MOLECULAR ANALYSIS; QUARTZ; RESIN; RISK ASSESSMENT; SATURATION; SOIL REMEDIATION; SORPTION; TEMPERATURE EFFECT;

ADSORPTION; ARTICLE; CHEMICAL INTERACTION; DIFFUSION; DIFFUSION COEFFICIENT; ENERGY; MOLECULAR DYNAMICS; MOLECULAR MODEL; SOLVENT EXTRACTION; SURFACE PROPERTY; TEMPERATURE;

EID: 84880702325     PISSN: 00456535     EISSN: 18791298     Source Type: Journal    
DOI: 10.1016/j.chemosphere.2013.03.057     Document Type: Article

References (42)

1. Aguilera-Mercado B., Herdes C., Murgich J., Müller E. Mesoscopic simulation of aggregation of asphaltene and resin molecules in crude oils. Energy Fuels 2006, 20:327-338.
2. Amro M.M. Factors affecting chemical remediation of oil contaminated water-wetted soil. Chem. Eng. Technol. 2004, 27:890-894.
3. Andersen S. Effect of precipitation temperature on the composition of N-heptane asphaltenes. Petrol. Sci. Technol. 1994, 12:51-74.
4. Andrews A.B., Guerra R.E., Mullins O.C., Sen P.N. Diffusivity of asphaltene molecules by fluorescence correlation spectroscopy. J. Phys. Chem. A 2006, 110:8093-8097.
5. Berendsen H.J.C., Postma J.P.M., van Gunsteren W.F., DiNola A., Haak J. Molecular dynamics with coupling to an external bath. J. Chem. Phys. 1984, 81:3684-3690.
6. Brassington, K.J., 2008. New insights into the biotransformation of weathered hydrocarbons in soil (PhD thesis). Cranfield University, Cranfield.
7. Breure B., Subramanian D., Leys J., Peters C.J., Anisimov M.A. Modeling asphaltene aggregation with a single compound. Energy Fuels 2013, 27:172-176.
8. Clausen L., Fabricius I., Madsen L. Adsorption of pesticides onto quartz, calcite, kaolinite, and α-alumina. J. Environ. Qual. 2001, 30:846-857.
9. Cosoli P., Fermeglia M., Ferrone M. Molecular simulation of atrazine adhesion and diffusion in a saturated sand model. Soil Sediment Contam. 2010, 19:72-87.
10. Coulon F., Whelan M.J., Paton G.I., Semple K.T., Villa R., Pollard S.J.T. Multimedia fate of petroleum hydrocarbons in the soil: oil matrix of constructed biopiles. Chemosphere 2010, 81:1454-1462.
11. Dai Z., Ling J., Huang X., Wan L., Xu Z. Molecular simulation on the interactions of water with polypropylene surfaces. J. Phys. Chem. C 2011, 115:10702-10708.
12. Dumitran C., Onutu I., Dinu F. Extraction of hydrophobic organic compounds from soils contaminated with crude oil. Rev. Chim. 2009, 60:1224-1227.
13. Einstein A. On the movement of small particles suspended in stationary liquids required by the molecular-kinetic theory of heat. Ann. Phys. 1905, Lpz 17:549-560.
14. Fuhr B., Cathrea C., Coates L., Kalra H., Majeed A. Properties of asphaltenes from a waxy crude. Fuel 1991, 70:1293-1297.
15. Gan S., Lau E.V., Ng H.K. Remediation of soils contaminated with polycyclic aromatic hydrocarbons (PAHs). J. Hazard. Mater. 2009, 172:532-549.
16. Hogshead C.G., Manias E., Williams P., Lupinsky A., Painter P. Studies of bitumen-silica and oil-silica interactions in ionic liquids. Energy Fuels 2011, 25:293-299.
17. Khan F.I., Husain T., Hejazi R. An overview and analysis of site remediation technologies. J. Environ. Manage. 2004, 71:95-122.
18. 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.
19. Li X., Du Y., Wu G., Li Z., Li H., Sui H. Solvent extraction for heavy crude oil removal from contaminated soils. Chemosphere 2012, 88:245-249.
20. Li X., He L., Wu G., Sun W., Li H., Sui H. Operational parameters, evaluation methods, and fundamental mechanisms: aspects of nonaqueous extraction of bitumen from oil sands. Energy Fuels 2012, 26:3553-3563.
21. Ling C., Liang X., Fan F., Yang Z. Diffusion behavior of the model diesel components in different polymer membranes by molecular dynamic simulation. Chem. Eng. Sci. 2012, 84:292-302.
22. Müller-Plathe F., Rogers S.C., van Gunsteren W.F. Computational evidence for anomalous diffusion of small molecules in amorphous polymers. Chem. Phys. Lett. 1992, 199:237-243.
23. Murgich J. Molecular simulation and the aggregation of the heavy fractions in crude oils. Mol. Simulat. 2003, 29:451-461.
24. Murgich J., Rodríguez J., Aray Y. Molecular recognition and molecular mechanics of micelles of some model asphaltenes and resins. Energy Fuels 1996, 10:68-76.
25. Murgich J., Rodríguez J., Izquierdo A., Carbognani L., Rogel E. Interatomic interactions in the adsorption of asphaltenes and resins on kaolinite calculated by molecular dynamics. Energy Fuels 1998, 12:339-343.
26. Nellensteyn F.J. The colloidal structure of bitumens. The Science of Petroleum 1938, 2760-2763. Oxford University Press, London. A.E. Dunstan (Ed.).
27. 1H NMR. Energy Fuels 2001, 15:1317-1318.
28. Pereira J.C., López I., Salas R., Silva F., Fernández C., Urbina C., López J.C. Resins: the molecules responsible for the stability/instability phenomena of asphaltenes. Energy Fuels 2007, 21:1317-1321.
29. Pollard S.J.T., Hough R.L., Kim K.H., Bellarby J., Paton G., Semple K.T., Coulon F. Fugacity modelling to predict the distribution of organic contaminants in the soil:oil matrix of constructed biopiles. Chemosphere 2008, 71:1432-1439.
30. Reddy K.R., Admas J.F., Richardson C. Potential technologies for remediation of brownfield. Pract. Periodical Hazard., Toxic, Radioact. Waste Manage. 1999, 3:61-68.
31. Rogel E. Asphaltene aggregation: a molecular thermodynamic approach. Langmuir 2002, 18:1928-1937.
32. Schaumann G.E., Thiele-Bruhn S. Molecular modeling of soil organic matter: Squaring the circle?. Geoderma 2011, 166:1-14.
33. Sedghi M., Goual L. Role of resins on asphaltene stability. Energy Fuels 2009, 24:2275-2280.
34. Speight J.G. The Chemistry and Technology of Petroleum 2007, CRC Press, Boca Raton, New York.
35. Sun H. COMPASS: An ab initio force-field optimized for condensed-phase applications overview with details on alkane and benzene compounds. J. Phys. Chem. B 1998, 102:7338-7364.
36. Trindade P.V.O., Sobral L.G., Rizzo A.C.L., Leite S.G.F., Soriano A.U. Bioremediation of a weathered and a recently oil-contaminated soils from Brazil: a comparison study. Chemosphere 2005, 58:515-522.
37. Verstraete J., Schnongs P., Dulot H., Hudebine D. Molecular reconstruction of heavy petroleum residue fractions. Chem. Eng. Sci. 2010, 65:304-312.
38. Wess, J.A., Olsen, L.D., Sweeney, M.H., 2004. Concise international chemical assessment document 59: Asphalt (bitumen).
39. Wu G., Li X., Coulon F., Li H., Lian J., Sui H. Recycling of solvent used in a solvent extraction of petroleum hydrocarbons contaminated soil. J. Hazard. Mater. 2011, 186:533-539.
40. Wu G., Kechavarzi C., Li X., Sui H., Pollard S.J.T., Coulon F. Influence of mature compost amendment on total and bioavailable polycyclic aromatic hydrocarbons in contaminated soils. Chemosphere 2013, 90:2240-2246.
41. Yu W., Qiao G., Zhang J., Hu S. Molecular dynamics simulation of asphaltene adsorption on quartz surface. Acta Petrolei Sinca (in Chinese) 2012, 28:76-82.
42. Zhang Y., Ran Y., Mao J. Role of extractable and residual organic matter fractions on sorption of phenanthrene in sediments. Chemosphere 2013, 90:1973-1979.