Four-component united-atom model of bitumen

Journal of Chemical Physics

Volumn 138, Issue 9, 2013, Pages

  Hansen, J S ^a   Lemarchand, Claire A ^a   Nielsen, Erik ^b   Dyre, Jeppe C ^a   Schrøder, Thomas ^a  

^a ROSKILDE UNIVERSITY   (Denmark)

^b Danish Road Directorate ^*  (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

AUTOCORRELATION FUNCTIONS; CHEMICAL CONSTITUENTS; DIFFERENT TIME SCALE; DYNAMICAL HETEROGENEITIES; MEAN-SQUARE DISPLACEMENT; MOLECULAR DYNAMICS SIMULATIONS; NONEXPONENTIAL DECAYS; ROTATIONAL RELAXATIONS;

AGGREGATES; DYNAMICAL SYSTEMS; MOLECULAR DYNAMICS; REGRESSION ANALYSIS; RELAXATION PROCESSES; RESINS;

BITUMINOUS MATERIALS;

EID: 84874845760     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4792045     Document Type: Article

References (40)

1. A. Wiehe and K. S. Liang, " Asphaltenes, resin, and other petroleum macromolecules.," Fluid Phase Equilib. 117, 201 (1996). 10.1016/0378-3812(95)02954-0
2. E. Rogel and L. Carbognani, " Density estimate of asphaltenes using molecular dynamics simulations.," Energy Fuels 17, 378 (2003). 10.1021/ef020200r
3. L. Artok, Y. Hirose, Y. Su, M. Hosokawa, S. Murata, and M. Nomura, " Structure and reactivity of petroleum-derived asphaltene.," Energy Fuels 13, 287-296 (1999). 10.1021/ef980216a
4. J. Murgich, J. M. Rodriguez, and Y. Aray, " Molecular recognition and molecular mechanics of micelles of some model asphaltenes and resins.," Energy Fuels 10, 68-76 (1996). 10.1021/ef950112p
5. E. J. Barth, Asphalt; Science and Technology (Gordon and Breach, New York, 1962).
6. L. Zhang and M. L. Greenfield, " Effect of polymer modification in properties and microstructures of model asphalt systems.," Energy Fuels 22, 3363-3375 (2008). 10.1021/ef700699p
7. The Shell Bitumen Handbook, 5th ed., edited by, F. S. Rostler, and, D. Whiteoak, (Shell UK Oil Products Limited, London, 2003).
8. 2 emission reduction by exploitation of rolling resistance modelling pavements.," Procedia Soc. Behav. Sci. 48, 311 (2012). 10.1016/j.sbspro.2012.06.1011
9. L. Zhang and M. L. Greenfield, " Analyzing properties of model asphalt using molecular simulation.," Energy Fuels 21, 1712-1716 (2007). 10.1021/ef060658j
10. L. Zhang and M. L. Greenfield, " Molecular orientation in model asphalt using molecular simulation.," Energy Fuels 21, 1102-1111 (2007). 10.1021/ef060449z
11. L. Zhang and M. L. Greenfield, " Relaxation time, diffusion and viscosity analysis of model asphalt systems using molecular simulation.," J. Chem. Phys. 127, 194502 (2007). 10.1063/1.2799189
12. L. Zhang and M. L. Greenfield, " Rotational relaxation times of individual compounds within simulations of molecular asphalt models.," J. Chem. Phys. 132, 184502 (2010). 10.1063/1.3416913
13. CRC Handbook of Chemistry and Physics, edited by, D. R. Lide, (CRC, Cleveland, 1976).
14. R. L. Hubbard and K. E. Stanfield, " Determination of asphaltenes, oils, and resins in asphalt.," Anal. Chem. 20, 460 (1948). 10.1021/ac60017a015
15. F. S. Rostler, " Fractional composition-Analytical and functional significance, bitominous materials: Asphalt, tars and pitches.," in Asphalts, edited by, A. J. Hoiberg, (Wiley, 1965), Vol. 2.
16. S. Toxvaerd, " Molecular dynamics calculation of the equation of state of alkanes.," J. Chem. Phys. 93, 4290 (1990). 10.1063/1.458709
17. N. Bailey, " RUMD: GPU-based molecular dynamics software. " (unpublished), see http://rumd.org.
18. F. S. Rostler and R. M. White, " Influence of chemical composition of asphalts on performance, particular durability.," ASTM Spec. Tech. Publ. 277, 64 (1959).
19. ASTM, 1995 Annual Book of Standards: Method D (American Society for Testing and Materials, Philadelphia, PA, 2007).
20. F. D. Rossini, B. J. Mair, and A. J. Streiff, Hydrocarbons from Petroleum: The fractionation, Analysis, Isolation, Purification and Properties of Petroleum Hydrocarbons (American Petroleum Institute Research, 1953).
21. D. A. Storm, J. C. Edwards, S. J. DeCanio, and E. Y. Sheu, " Molecular representations of Ratawi and Alaska North slope asphaltenes based on liquid- and solid-state NMR.," Energy Fuels 8, 561-566 (1994). 10.1021/ef00045a007
22. W. L. Jorgensen and J. Tirado-Rives, " The OPLS potential functions for proteins, energy minimization for crystals of cyclic peptides and crambin.," J. Am. Chem. Soc. 110, 1657 (1988). 10.1021/ja00214a001
23. See http://avogadro.openmolecules.net for Avogadro.
24. J. Wang, R. M. Wolf, J. W. Caldwell, P. A. Kollman, and D. A. Case, " Development and testing of a general amber force field.," J. Comput. Chem. 25, 1157 (2004). 10.1002/jcc.20035
25. R. Catlow, S. C. Parker, and P. Allen, Computer Modelling of Fluids Polymers and Solids, NATO ASI Series: Mathematical and Physical Sciences (Springer, 1989).
26. S. Nosé, " A molecular dynamics method for simulation in the canonical ensemble.," Mol. Phys. 52, 255-268 (1984). 10.1080/ 00268978400101201
27. W. G. Hoover, " Canonical dynamics: Equilibrium phase-space distributions.," Phys. Rev. A 31, 1695-1697 (1985). 10.1103/PhysRevA.31. 1695
28. D. Frenkel and B. Smit, Understanding Molecular Simulation (Academic, London, 1996).
29. J. P. Hansen and I. R. McDonald, Theory of Simple Liquids (Academic, London, 2006).
30. 2 in Athabasca bitumen.," Can. J. Chem. Eng. 80, 116 (2002). 10.1002/cjce.5450800112
31. L. Berthier and G. Biroli, " Theoretical perspective on the glass transition and amorphous materials.," Rev. Mod. Phys. 83, 587 (2011). 10.1103/RevModPhys.83.587
32. M. D. Ediger and Peter Harrowell, " Perspective: Supercooled liquids and glasses.," J. Chem. Phys. 137, 080901 (2012). 10.1063/1.4747326
33. J. H. Irving and J. G. Kirkwood, " The statistical mechanical theory of transport processes. IV. The equations of hydrodynamics.," J. Chem. Phys. 18, 817 (1950). 10.1063/1.1747782
34. B. D. Todd and P. J. Daivis, " Homogeneous non-equilibrium molecular dynamics simulations of viscous flow: Techniques and applications.," Mol. Simul. 33, 189 (2007). 10.1080/08927020601026629
35. A. Cavagna, " Supercooled liquids for pedestrians.," Phys. Rep. 476, 51 (2009). 10.1016/j.physrep.2009.03.003
36. M. T. Cicerone and M. D. Ediger, " Enhanced translation of probe molecules in supercooled oterphenyl: Signature of spatially heterogeneous dynamics?," J. Chem. Phys. 104, 7210 (1996). 10.1063/1.471433
37. T. Hecksher, A. I. Nielsen, N. B. Olsen, and J. C. Dyre, " Little evidence for dynamic divergences in ultraviscous molecular liquids.," Nat. Phys. 4, 737 (2008). 10.1038/nphys1033
38. R. B. Bird, R. C. Armstrong, and O. Hassager, Dynamics of Polymeric Liquids (Wiley, 1987).
39. J. G. Erdman, T. F. Yen, and S. S. Pollack, " Investigation of the structure of petroleum asphaltene by x-ray diffraction.," Anal. Chem. 33, 1587-1594 (1961). 10.1021/ac60179a039
40. O. C. Mullins, H. Sabbah, J. Eyssautier, A. E. Pomerantz, L. Barré, A. B. Andrews, Y. Ruiz-Morales, F. Mostowfi, R. McFarlane, L. Goual, R. Lepkowicz, T. Cooper, J. Orbulescu, R. M. Leblanc, J. Edwards, and R. N. Zare, " Advances in asphaltene science and the Yen-Mullins model.," Energy Fuels 26, 3986 (2012). 10.1021/ef300185p