Docking of an asphaltene molecular model on a Fe2O3 surface, an ab initio simulated annealing

Petroleum Science and Technology

Volumn 22, Issue 7-8, 2004, Pages 915-926

  Alvarez Ramirez F ^a   Garcia Cruz I ^a   Tavizon G ^a   Martinez Magadan J M ^a  

^a INSTITUTO MEXICANO DEL PETRÓLEO   (Mexico)

Author keywords

Asphaltenes; Density functional theory calculations; Iron; Molecular dynamics

Indexed keywords

ANNEALING; ASPHALT; DOCKING; IRON COMPOUNDS; MOLECULAR DYNAMICS; OPTIMIZATION; PROBABILITY DENSITY FUNCTION;

ASPHALTENES; HEMATITE SURFACES; QUANTUM MOLECULAR DYNAMICS SIMULATIONS;

ARSENIC;

EID: 3843132946     PISSN: 10916466     EISSN: None     Source Type: Journal    
DOI: 10.1081/LFT-120038694     Document Type: Conference Paper

References (20)

1. Altamirano, J. J., Flores, M. A., Pie, O., Panivino, N., Arzate, C., Kapellman, G., López, M. T., Espinosa, S., Rosales, S. (1986). Revista del Instituto Mexicano del Petróleo 18:32.
2. Boduszynski, M. W. (1984). Chapter 7. In: Bunger, J. W., Li, N. C., eds. Chemistry of Asphaltenes. Washington, DC: American Chemical Society.
3. Bunger, J. W., Li, N. C., eds. (1981). Chemistry of Asphaltenes, Advances in Chemistry Series 195. Washington, DC: American Chemistry Society.
4. Fast Structure_SimAnn. (2001). User Guide, Release 4.0. San Diego: Acelrys, Inc.
5. Groenzin, H., Mullins, O. C. (1999). J. Phys. Chem. A 103:11237.
6. Groenzin, H., Mullins, O. C. (2000). Energy and Fuels 14:677.
7. Harris, J. (1985). Phys. Rev. B 31:1770.
8. McMahon, A. J. (1991). Col. Surf. 89:187.
9. Mitchell, D. L., Speight, J. G. (1973). Fuel 52:149.
10. Murgich, J., Abanero, J. A. (1999). Energy and Fuels 13:278.
11. Murgich, J., Rodríguez, J. M., Aray, Y. (1996). Energy and Fuels 10:68.
12. Murgich, J., Rogel, E., León, O., Isea, R. (2001). Petroleum Science and Technology 19:437.
13. Murgich, J., Strausz, O. P. (2001). Petroleum Science and Technology 19:231.
14. Ramachandran, S., Tsai, B.-L., Blanco, M., Chen, H., Tang, Y., Goddard, W. A. III (1997). J. Phys. Chem. A 101:83.
15. Scotti, R., Montanari, L. (1998). Chapter III. In: Mullins, O. C., Sheu, E. Y., eds. Structures and Dynamics of Asphaltenes. New York: Plenum Press.
16. Speight, J. G. (1998). The Chemistry and Technology of Petroleum. 3rd ed. New York: Marcel Dekker, Inc.
17. Tissot, B. P., Welte, D. H. (1978). Petroleum Formation and Occurrence. New York: Springer-Verlag.
18. Vosko, S. H., Wilk, L., Nusair, M. (1980). Canadian J. Phys. 58:1200.
19. Wang, X.-G., Weiss, W., Shaikhutdinov, Sh. K., Ritter, M., Petersen, M., Wagner, F., Schlögl, R., Scheffler, M. (1998). Phys. Rev. Lett. 81:1038.
20. Zajac, G. W., Sethi, N. K., Joseph, J. T. (1994). Scanning Micro. 8:463.