Molecular dynamics simulations of oil components at geological conditions

High Pressure Research

Volumn 29, Issue 4, 2009, Pages 587-593

  Ho, Jason ^a   Reimer, Sarah ^a   Weinberg, Noham ^a  

^a UNIVERSITY OF THE FRASER VALLEY   (Canada)

Author keywords

Density; Diffusion coefficients; High pressures; Hydrocarbons; Molecular dynamics

Indexed keywords

AMBIENT CONDITIONS; COMPLEX SYSTEMS; DIFFUSION COEFFICIENTS; DODECANE; EXPERIMENTAL DATA; GEOLOGICAL CONDITIONS; GEOPHYSICAL CONDITIONS; HIGH PRESSURE; HIGH PRESSURES; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR SYSTEMS; OCTADECANE; OIL COMPONENTS; PETROLEUM COMPONENTS; PHYSICAL CONDITIONS; PHYSICOCHEMICAL PROPERTY; QUANTUM MECHANICS; STRUCTURAL PARAMETER; THEORETICAL RESULT; UPPER MANTLE;

COMPUTATIONAL CHEMISTRY; DIFFUSION; HEXANE; HIGH PRESSURE LIQUID CHROMATOGRAPHY; MOLECULAR DYNAMICS; ORGANIC COMPOUNDS; QUANTUM THEORY; VISCOSITY;

DYNAMICS;

EID: 76149102942     PISSN: 08957959     EISSN: 14772299     Source Type: Journal    
DOI: 10.1080/08957950903484410     Document Type: Conference Paper

References (19)

1. R. Car and M. Parrinello, Unified approach for molecular dynamics and density-functional theory, Phys. Rev. Lett. 55 (1985), pp. 2471-2474;
2. M.J. Gillan, D. Alfè, J. Brodholt, L. Vočadlo, and G.D. Price, First principles modeling of Earth and planetary materials at high pressures and temperatures, Rep. Prog. Phys. 69 (2006), pp. 2365-2441;
3. 2O) n = 4, 6 clusters: Ab initio calculations and first principles molecular dynamics simulations, J. Chem. Phys. 128 (2008), pp. 244304-244310;
4. B. Kirchner, F.Wennmohs, S.Ye, and F. Neese, Theoretical bioinorganic chemistry: the electronic structures makes a difference, Curr. Opin. Chem. Biol. 11 (2007), pp. 134-141.
5. M.P. Allen and D.J. Tildesley, Computer Simulation of Liquids, Oxford University Press Inc., New York, 1989;
6. A.R. Leach, Molecular Modelling: Principles and Applications, Longman Singapore Publishers Ltd., Singapore, 1996.
7. A.B. Thompson, Water in the Earth's upper mantle, Nature 358 (1992), pp. 295-302.
8. D. van der Spoel, E. Lindahl, B. Hess, A.R. van Buuren, E. Apol, P.J. Meulenhoff, D.P. Tieleman, A.L.T.M. Sijbers, K.A. Feenstra, R. van Drunen, and H.J.C. Berendsen, Gromacs User Manual Version 3.3, 2005; available at www.gromacs.org;
9. see also H.J.C. Berendsen, D. van der Spoel, and R. van Drunen, GROMACS: A message-passing parallel molecular dynamics implementation, Comput. Phys. Comm. 91 (1995), pp. 43-56;
10. E. Lindahl, B. Hess, and R. van Drunen, Gromacs 3.0: A package for molecular simulation and trajectory analysis, J. Mol. Mod. 7 (2001), pp. 306-317.
11. W.L. Jorgensen, D.S. Maxwell, and J. Tirado-Rives, Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids, J. Am. Chem. Soc. 118 (1996), pp. 11225-11236.
12. H.J.C. Berendsen, J.P.M. Postma, A. DiNola, and J.R. Haak, Molecular dynamics with coupling to an external bath, J. Chem. Phys. 81 (1984), pp. 3684-3690.
13. R.W. Hockney, S.P. Goel, and J. Eastwood, Quiet high resolution computer models of a plasma, J. Comput. Phys. 14 (1974), pp. 148-158.
14. D.R. Lide (ed.), CRC Handbook of Chemistry and Physics, 86th ed., CRC Press/Taylor and Francis, Boca Raton, FL, 2005.
15. D.J.L. Prak, L.M. Abriola,W.J.Weber Jr., and K.A. Bocskay, Solubilization rates of n-alkanes in micellar solutions of nonionic surfactants, Environ. Sci. Technol. 34 (2000), pp. 476-482.
16. Y.F. Fan, X.X. Zhang, S.Z. Wu, and X.C. Wang, Thermal stability and permeability of microencapsulated n-octadecane and cyclohexane, Thermochim. Acta. 429 (2005), pp. 25-29.
17. K.R. Harris, Temperature and density dependence of the self-diffusion coefficient of n-hexane from 223 to 333K and up to 400MPa, J. Chem. Soc. Faraday Trans. 1 78 (1982), pp. 2265-2274.
18. M. Holz, S.R. Heil, and A. Sacco, Temperature-dependent self-diffusion coefficients of water and six selected molecular liquids for calibration in accurate H NMR PFG measurements, Phys. Chem. Chem. Phys. 2 (2000), pp. 4740-4742.
19. K.R. Harris, J.J. Alexander, and T. Goscinska, Temperature and density dependences of the self-diffusion coefficients of liquid n-octane and toluene, Mol. Phys. 78 (1993), pp. 235-248.