Integration of rotational algorithms into dissipative particle dynamics: Modeling polyaromatic hydrocarbons on the meso-scale

Molecular Physics

Volumn 109, Issue 15, 2011, Pages 1873-1888

  Zhang, Sheng Fei ^a,b   Xu, Jun Bo ^a   Wen, Hao ^a   Bhattacharjee, Subir ^c  

^a INSTITUTE OF PROCESS ENGINEERING   (China)

^b UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

^c UNIVERSITY OF ALBERTA   (Canada)

Author keywords

aggregate structure; diffusion; DPD; heavy crude oil; rotational algorithm

Indexed keywords

AGGREGATE STRUCTURES; AGGREGATION DYNAMICS; COMPLEX FLUIDS; COMPLEX STRUCTURE; DISSIPATIVE PARTICLE DYNAMICS; DPD; FORCE FIELDS; FUSED AROMATIC RINGS; HEAVY CRUDE OIL; MESOSCALE; NANOAGGREGATES; POLYAROMATIC HYDROCARBONS; RIGID BODY; ROTATIONAL ALGORITHM; ROTATIONAL MOTION; SIMULATION RESULT;

ALGORITHMS; ASPHALTENES; CRUDE OIL; HYDROCARBONS; PHASE STABILITY; RHEOLOGY; SCALES (WEIGHING INSTRUMENTS); TOLUENE;

RIGID STRUCTURES;

EID: 80052604628     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2011.596489     Document Type: Article

References (64)

1. A.G. Marshall and R.P. Rodgers, Natl. Acad. Sci. U.S.A. 105, 18090 (2008)
2. D. Lesueur, Adv. Colloid Interfaces 145, 42 (2009)
3. J.D. McLean and P.K. Kilpatrick, J. Colloid Interf. Sci. 189, 242 (1997)
4. L.D. Silverman, S. Winkler, J.A. Tiethof and A. Witoshkin, in NPRA Annual Meeting, Los Angeles, 1986
5. J.S. Buckley, J. Wang and J.L. Creek, in Asphaltenes, Heavy Oils, and Petroleomics (Springer, New York, 2007
6. I. Merdrignac and D. Espinat, Oil Gas Sci. Technol. 62, 7 (2007)
7. A.M. Kharrat, J. Zacharia, V.J. Cherian and A. Anyatonwu, Energy Fuels 21, 3618 (2007)
8. T.F. Headen, E.S. Boek and N.T. Skipper, Energy Fuels 23, 1220 (2009)
9. L. Vicente, C. Soto, H. Pacheco-Sanchez, J. Hernandez- Trujillo and J.M. Martinez-Magadan, Fluid Phase Equilibr. 239, 100 (2006)
10. J.H. Pacheco-Sánchez, I.P. Zaragoza and J.M. Martínez- Magadán, Energy Fuels 17, 1346 (2003)
11. T. Kuznicki, J.H. Masliyah and S. Bhattacharjee, Energy Fuels 22, 2379 (2008)
12. R.D. Groot and K.L. Rabone, Biophys. J. 81, 725 (2001)
13. H.J. Qian, Z.Y. Lu, L.J. Chen, Z.S. Li and C.C. Sun, Macromolecules 38, 1395 (2005)
14. S. Yamamoto, Y. Maruyama and S. Hyodo, J. Chem. Phys. 117, 2990 (2002)
15. L. Rekvig, M. Kranenburg, J. Vreede, B. Hafskjold and B. Smit, Langmuir 19, 8195 (2003)
16. E.S. Boek, P.V. Coveney, H.N.W. Lekkerkerker and P. vanderSchoot, Phys. Rev. E 55, 3124 (1997)
17. A.G. Schlijper, P.J. Hoogerbrugge and C.W. Manke, J. Rheol. 39, 567 (1995)
18. F.M. van der Kooij, E.S. Boek and A.P. Philipse, J. Colloid Interf. Sci. 235, 344 (2001)
19. E.S. Boek and P. van der Schoot, Int. J. Mod. Phys. C 9, 1307 (1998)
20. P.J. Hoogerbrugge and J.M.V.A. Koelman, Europhys. Lett. 19, 155 (1992)
21. O.C. Mullins, S.S. Betancourt, M.E. Cribbs, F.X. Dubost, J.L. Creek, A.B. Andrews and L. Venkataramanan, Energy Fuels 21, 2785 (2007)
22. Y. Ruiz-Morales, in Asphaltenes, Heavy Oils, and Petroleomics, edited by E.Y.S. Oliver, C. Mullins, A. Hammami and A.G. Marshall (Springer, New York, 2007), Vol. 4, p. 95
23. E.S. Boek, D.S. Yakovlev and T.F. Headen, Energy Fuels 23, 1209 (2009)
24. T. Kuznicki, J.H. Masliyah and S. Bhattacharjee, Energy Fuels 22, 2379 (2008)
25. E.S. Boek, D.S. Yakovlev and T.F. Headen, Energy Fuels 23, 1209 (2009)
26. Culgi, B.V. (2009) Leiden, The Netherlands. Version 4.0.0
27. J.M. Kim and R.J. Phillips, Chem. Eng. Sci. 59, 4155 (2004)
28. M. Revenga, I. Zuniga and P. Espanol, Comput. Phys. Commun. 122, 309 (1999)
29. S.N. Naess, H.M. Adland, A. Mikkelsen and A. Elgsaeter, Physica A 294, 323 (2001)
30. I.P. Omelyan, Mol. Simul. 22, 213 (1999)
31. D.J. Evans and S. Murad, Mol. Phys. 34, 327 (1977)
32. J. Barojas, D. Levesque and B. Quentrec, Phys. Rev. A 7, 1092 (1973)
33. S.R. Buss, J. Comput. Phys. 164, 377 (2000)
34. J.M. Kim and R.J. Phillips, Chem. Eng. Sci. 59, 4155 (2004)
35. A. Dullweber, B. Leimkuhler and R. McLachlan, J. Chem. Phys. 107, 5840 (1997)
36. P.K.V.V. Nukala and W. Shelton, Int. J. Numer. Meth. Eng. 69, 2636 (2007)
37. J.T. Padding and A.A. Louis, Phys. Rev. E 74, 031402 (2006)
38. E.S. Boek, H.K. Ladva, J.P. Crawshaw and J.T. Padding, Energy Fuels 22, 805 (2008)
39. M. Faraji and A.R.S. Nazar, Energy Fuels 24, 4952 (2010)
40. E.S. Boek, T.F. Headen and J.T. Padding, Faraday Discuss. 144, 271 (2010)
41. J. Murgich, Mol. Simul. 29, 451 (2003)
42. O.C. Mullins, SPE J. 13, 48 (2008)
43. W. Zijun, Q. Guohe, L. Wenjie and Q. Ialin, Acta Petrol. Sin. 15, 39 (1999)
44. L. Wenjie, Q. Guohe and C. Yuezhu, Acta Petrol. Sin. 7, 1 (1991)
45. S.F. Zhang, L.L. Sun, J.B. Xu, H. Wu and H. Wen, Energy Fuels 24, 4312 (2010)
46. S.F. Zhang, L.L. Sun, J.B. Xu, H. Zhou and H. Wen, Acta Phys.-Chim. Sin. 26, 57 (2010)
47. P. Espanol and P. Warren, Europhys. Lett. 30, 191 (1995)
48. D. Fincham, Mol. Simul. 8, 165 (1992)
49. G. Ruocco and M. Sampoli, Mol. Phys. 82, 875 (1994)
50. M.P. Allen and D.J. Tildesley, Computer Simulation of Liquids (Clarendon Press, Oxford, 1987
51. R.D. Groot, Langmuir 16, 7493 (2000)
52. J.W. Shirokoff, M.N. Siddiqui and M.F. Ali, Energy Fuels 11, 561 (1997)
53. F. Trejo, J. Ancheyta and M.S. Rana, Energy Fuels 23, 429 (2009)
54. M.A. Sadeghi, G.V. Chilingarian and T.F. Yen, Energy Source 8, 99 (1986)
55. G. Andreatta, C.C. Goncalves, G. Buffin, N. Bostrom, C.M. Quintella, F. Arteaga-Larios, E. Perez and O.C. Mullins, Energy Fuels 19, 1282 (2005)
56. C.A. Hunter and J.K.M. Sanders, J. Am. Chem. Soc. 112, 5525 (1990)
57. N.V. Lisitza, D.E. Freed, P.N. Sen and Y.Q. Song, Energy Fuels. 23, 1189 (2009)
58. A.B. Andrews, R.E. Guerra, O.C. Mullins and P.N. Sen, J. Phys. Chem. A 110, 8093 (2006)
59. J.A. Ostlund, M. Nyden, I.H. Auflem and J. Sjoblom, Energy Fuels 17, 113 (2003)
60. G.P. Dechaine, Chemical engineering. University of Alberta, 2010
61. E.L. Cussler, Diffusion: Mass Transfer in Liquid Systems, 2nd ed. (Cambridge University Press, Cambridge, 1997
62. T.F. Yen, J.G. Erdman and S.S. Pollack, Anal. Chem. 33, 1587 (1961)
63. O.C. Mullins, Energy Fuels 24, 2179 (2010)
64. J.L. Creek, Energy Fuels 19, 1212 (2005).