Viscosity calculations of n-alkanes by equilibrium molecular dynamics

Journal of Chemical Physics

Volumn 106, Issue 22, 1997, Pages 9327-9336

  Mondello, Maurizio ^a   Grest, Gary S ^a  

^a EXXONMOBIL UPSTREAM RESEARCH COMPANY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001716310     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.474002     Document Type: Article

References (50)

1. M. Mondello and G. S. Grest, J. Chem. Phys 103, 7156 (1995).
2. M. Mondello, G. S. Grest, A. R. Garcia, and B. G. Silbernagel, J. Chem. Phys 105, 5208 (1996).
3. J. I. Siepmann, S. Karaborni, and B. Smit, Nature 365, 330 (1993); B. Smit, S. Karaborni, and J. I. Siepmann, J. Chem. Phys. 102, 2126 (1995).
4. J. I. Siepmann, S. Karaborni, and B. Smit, Nature 365, 330 (1993); B. Smit, S. Karaborni, and J. I. Siepmann, J. Chem. Phys. 102, 2126 (1995).
5. P. Padilla and S. Toxvaerd, J. Chem. Phys. 95, 509 (1991).
6. S. T. Cui, S. A. Gupta, P. T. Cummings, and H. D. Cochran, J. Chem. Phys. 105, 1214 (1996).
7. G. Marechal and J.-P. Ryckaert, Chem. Phys. Lett. 101, 548 (1983).
8. R. Edberg, G. P. Morris, and D. J. Evans, J. Chem. Phys. 86, 4555 (1987).
9. A. Berker, S. Chynoweth, U. C. Klomp, and Y. Michopoulos, J. Chem. Soc. Faraday Trans. 88, 1719 (1994).
10. P. Padilla and S. Toxvaerd, J. Chem. Phys. 97, 7687 (1992).
11. P. J. Daivis and D. J. Evans, J. Chem. Phys. 100, 541 (1994).
12. C. J. Mundy, J. I. Siepmann, and M. L. Klein, J. Chem. Phys. 103, 10192 (1995).
13. Z. Xu, J. J. de Pablo, and S. Kim, preprint.
14. P. J. Daivis and D. J. Evans, J. Chem. Phys. 103, 4261 (1995).
15. C. J. Mundy, J. I. Siepmann, and M. L. Klein, J. Chem. Phys. 102, 3376 (1995).
16. S. T. Cui, P. T. Cummings, and H. D. Cochran, Mol. Phys. 88, 1657 (1996).
17. K. P. Travis, P. J. Daivis and D. J. Evans, J. Chem. Phys. 103, 10638 (1995); K. P. Travis and D. J. Evans, Mol. Simul. 17, 157 (1996).
18. K. P. Travis, P. J. Daivis and D. J. Evans, J. Chem. Phys. 103, 10638 (1995); K. P. Travis and D. J. Evans, Mol. Simul. 17, 157 (1996).
19. J. H. Dymond and M. A. Awan, Int. J. Thermophys. 10, 941 (1989).
20. F. Bachl, T. Vardag, S. Wappmann, and H.-D. Lüdemann, J. Mol. Liquids 54, 193 (1992).
21. P. Padilla and S. Toxvaerd, J. Chem. Phys. 94, 5650 (1991).
22. H. Andersen, J. Comput. Phys. 52, 24 (1983).
23. H. J. C. Berensen, J. P. M. Postma, W. F. Van Gusteren, A. Di Nola, and J. R. Haak, J. Chem. Phys. 81, 3684 (1984).
24. W. L. Jorgensen, J. D. Madura, and C. J. Swenson, J. Am. Chem. Soc. 106, 6638 (1984).
25. M. Gehrig and H. Lentz, J. Chem. Thermodynamics 15, 1159 (1983).
26. J. H. Dymond, K. J. Young, and J. D. Isdale, Int. J. Thermophys. 1, 345 (1980).
27. D. N. Theodorou, T. D. Boone, L. R. Dodd, and K. F. Mansfield, Makromol. Chem., Theory Simul. 2, 191 (1993).
28. M. Allen and D. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1987).
29. Note that bond constraint forces, which are included in our calculation of the atomic virial, make the largest single contribution to the G-K formula in the atomic representation.
30. J. M. Haile, Molecular Dynamics Simulation (Wiley, New York, 1992).
31. J. H. Dymond and H. A. Øye, J. Phys. Chem. Ref. Data 23, 41 (1994).
32. K. Stephan and K. Lucas, Viscosity of Dense Fluids (Plenum, New York, 1979).
33. J. H. Dymond and K. R. Harris, Mol. Phys. 75, 461 (1992).
34. M. J. Stevens, M. Mondello, G. S. Grest, S. T. Cui, H. D. Cochran, and P. T. Cummings, preprint.
35. S. T. Cui, P. T. Cummings, and H. D. Cochran, J. Chem. Phys. 104, 255 (1996).
36. g , the Stokes-Einstein equation would predict a different chain-size dependence for eta and D (Ref. 48). This is in contradiction with the well established Rouse scaling of unentagled polymer dynamics (Ref. 35).
37. M. Doi and S. F. Edwards, The Theory of Polymer Dynamics (Clarendon, Oxford, 1986).
38. Equation (7) differs by a factor of two from the expression for τ given in Refs. 8 and 12. Our formula corresponds to Eq. (7.36) of Ref. 35.
39. Within the Rouse theory, τ is the longest single-chain relaxation time. We identify τ with the rotational-diffusion time of the longest principal axis of the molecule. The relaxation of the corresponding orientational correlation is in fact well described by a single exponential and no longer single-chain relaxation time is present.
40. P. Peczak, M. Mondello, and G. S. Grest (unpublished).
41. S. A. Gupta, S. T. Cui, J. D. Moore, P. T. Cummings, and H. D. Cochran (unpublished results).
42. M. Mondello, G. S. Grest, and S. Milner, unpublished results.
43. The monomeric friction coefficient is the factor ζ in Eqs. (4.31), for self-diffusion, and (4.37), for rotational diffusion, of Ref. 35.
44. W. Paul, D. Y. Yoon, and G. D. Smith, J. Chem. Phys. 103, 1702 (1995).
45. The intrinsic precision of the model and systematic errors in the calculation (such as finite-size or time-step dependent effects), can only be evaluated within the available (statistical) accuracy but should be kept clearly distinct from it.
46. J.-P. Ryckaert, A. Bellemans, G. Ciccotti, and G. V. Paolini, Phys. Rev. A 39, 259 (1989).
47. Molecular Simulations, Discover 95.0/3.0.0, User Guide, Part3 (MSI, San Diego, CA, 1995).
48. K. P. Travis, D. Brown, and J. H. R. Clarke, J. Chem. Phys. 98, 1524 (1993).
49. R region of the plot is a reasonable compromise at the typical level of accuracy (≈10%) of our calculations. As more statistically accurate calculations become (routinely) available, the entire issue of systematic errors in viscosity estimation will need to be reassessed.
50. S. Milner (personal communication).