Modeling hydrodynamic interaction in Brownian dynamics: Simulations of extensional and shear flows of dilute solutions of high molecular weight polystyrene

Journal of Rheology

Volumn 48, Issue 5, 2004, Pages 995-1022

  Hsieh, Chih Chen ^a   Larson, Ronald G ^a  

^a UNIVERSITY OF MICHIGAN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BROWNIAN DYNAMICS (BD); DRAG FORCE; SHEAR RATE; STRESS COEFFICIENT;

COMPUTER SIMULATION; DRAG; HYDRODYNAMICS; MOLECULAR WEIGHT; POLYSTYRENES; SHEAR FLOW; SOLVENTS; TENSORS;

RHEOLOGY;

EID: 6444224497     PISSN: 01486055     EISSN: None     Source Type: Journal    
DOI: 10.1122/1.1781171     Document Type: Article

References (45)

1. Agarwal, U. S., R. Bhargava, and R. A. Mashelkar, "Brownian dynamics simulation of a polymer molecule in solution under elongational flow," J. Chem. Phys. 108, 1610-1617 (1998).
2. Agarwal, U. S., "Effect of initial conformation, flow strength, and hydrodynamic interaction on polymer molecules in extensional flows," J. Chem. Phys. 113, 3397-3403 (2000).
3. Batchelor, G. K., "Slender-body theory for particles of arbitrary cross-section in stokes flow," J. Fluid Mech. 44, 419-440 (1970).
4. Bender, J., and N. J. Wagner, "Reversible shear thickening in monodisperse and bidisperse colloidal dispersions," J. Rheol. 40, 899-916 (1996).
5. Boyer, R. F., and R. L. Miller, "Polymer chain stiffness parameter, σ, and cross-sectional area per chain," Macromolecules 10, 1167-1169 (1977).
6. Bossis, G., and J. F. Brady, "The rheology of Brownian suspensions," J. Chem. Phys. 91, 1866-1874 (1989).
7. Chopra, M., L. Li, H. Hu, M. A. Burns, and R. G. Larson, "DNA molecular configurations in an evaporating droplet near a glass surface," J. Rheol. 47, 1111-1132 (2003).
8. Cohen, A., "A Padé approximant to the inverse Langevin function," Rheol. Acta 30, 270-273 (1991).
9. Doyle, P. S., E. S. G. Shaqfeh, and A. P. Gast, "Dynamic simulation of freely draining flexible polymers in steady linear flows," J. Fluid Mech. 334, 251-291 (1997).
10. Doyle, P. S., and E. S. G. Shaqfeh, "Dynamics simulation of free-draining, flexible bead-rod chains: Start-up of extensional and shear flow," J. Non-Newtonian Fluid Mech. 76, 43-78 (1998).
11. Fixman, M., "Polymer dynamics: Non-Newtonian intrinsic viscosity," J. Chem. Phys. 45, 793-803 (1966).
12. Gupta, P. K., D. A. Nguyen, and T. Sridhar, "Extensional viscosity of dilute polystyrene solutions: Effect of concentration and molecular weight," Phys. Fluids 12, 1296-1318 (2000).
13. Hinch, E. J., "Uncoiling a polymer molecule in a strong extensional flow," J. Non-Newtonian Fluid Mech. 54, 209-230 (1994).
14. Hsieh, C.-C., L. Li, and R. G. Larson, "Modeling hydrodynamic interaction in Brownian dynamics: simulations of extensional flows of dilute solutions of DNA and polystyrene," J. Non-Newtonian Fluid Mech. 113, 147-191 (2003).
15. Hur, J. S., E. S. G. Shaqfeh, and R. G. Larson, "Brownian dynamics simulations of single DNA molecules in shear flow," J. Rheol. 44, 713-742 (2000).
16. Jendrejack, R. M., J. J. de Pablo, and M. D. Graham, "Stochastic simulations of DNA in flow: Dynamics and the effects of hydrodynamic interactions," J. Chem. Phys. 116, 7752-7759 (2002).
17. Kishbaugh, A. J., and A. J. McHugh, "A discussion of shear thickening in bead-spring models," J. Non-Newtonian Fluid Mech. 34, 181-206 (1990).
18. Kröger, M., A. Alba-Pérez, M. Laso, and H. C. Öttinger, "Variance reduced Brownian simulation of a bead-spring chain under steady shear flow considering hydrodynamic interaction effects," J. Chem. Phys. 113, 4767-4773 (2000).
19. Larson, R. G., Constitutive Equations for Polymer Melts and Solutions (Butterworths, New York, 1988).
20. Larson, R. G., "The unraveling of a polymer chain in a strong extensional flow," Rheol. Acta 29, 371-384 (1990).
21. Larson, R. G., T. T. Perkins, D. E. Smith, and S. Chu, "Hydrodynamics of a DNA molecule in a flow field," Phys. Rev. E 55, 1794-1797 (1997).
22. Larson, R. G., H. Hu, D. E. Smith, and S. Chu, "Brownian dynamics simulations of a DNA molecules in an extensional flow field," J. Rheol. 43, 267-304 (1999).
23. Li, L., R. G. Larson, and T. Sridhar, "Brownian dynamics simulations of dilute polystyrene solutions," J. Rheol. 44, 291-322 (2000).
24. Li, L., and R. G. Larson, "Comparison of Brownian dynamics simulations with microscopic and light-scattering measurements of polymer deformation under flow," Macromolecules 33, 1411-1415 (2000).
25. Liu, S., B. Ashok, and M. Muthukumar, "Brownian dynamics simulations of bead-rod-chain in simple shear flow and elongational flow," Polymer 45, 1383-1389 (2004).
26. López Cascales, J. J., and J. Garcia de la Torre, "Shear-rate dependence of the intrinsic viscosity of bead-and-spring chains: Hydrodynamic interaction and excluded-volume effects," Polymer 32, 3359-3363 (1991).
27. Lyulin, A. V., D. B. Adolf, and G. R. Davies, "Brownian dynamics simulations of linear polymers under shear flow," J. Chem. Phys. 111, 758-771 (1999).
28. Magda, J. J., R. G. Larson, and M. E. Mackay, "Deformation-dependent hydrodynamic interaction in flows of dilute polymer-solutions," J. Chem. Phys. 89, 2504-2513 (1988).
29. Magda, J. J., C. S. Lee, and S. J. Muller, R. G. Larson, "Rheology, flow instabilities, and shear-induced diffusion in polystyrene solutions," Macromolecules 26, 1696-1706 (1993).
30. Neelov, I. M., D. B. Adolf, A. V. Lyulin, and G. R. Davies, "Brownian dynamics simulation of linear polymers under elongational flow: Bead-rod model with hydrodynamic interactions," J. Chem. Phys. 117, 4030-4041 (2002).
31. Nguyen, T. Q., and H. H. Kausch, "Chain extension and degradation in convergent flow," Polymer 33, 2611-2621 (1992).
32. Odell, J. A., and A. Keller, "Flow-induced chain fracture of isolated liner macromolecules in solutions," J. Polym. Sci., Part B: Polym. Phys. 24, 1889-1916 (1986).
33. Öttinger, H. C., "Generalized Zimm model for dilute polymer solutions under theta conditions," J. Chem. Phys. 86, 3731-3749 (1987).
34. Öttinger, H. C., "Gaussian approximation for Rouse chains with hydrodynamic interaction," J. Chem. Phys. 90, 463-473 (1989).
35. Petera, D., and M. Muthukumar, "Brownian dynamics simulation of bead-rod chains under shear with hydrodynamic interaction," J. Chem. Phys. 111, 7614-7623 (1999).
36. Peterlin, A., "Gradient dependence of intrinsic viscosity of freely flexible linear macromolecules," J. Chem. Phys. 33, 1799-1802 (1960).
37. Prakash, J. R., and H. C. Öttinger, "Universal viscometric functions for dilute polymer solutions," J. Non-Newtonian Fluid Mech. 71, 245-272 (1997).
38. Rorte, J., and S. Prager, "Variational treatment of hydrodynamic interaction in polymers," J. Chem. Phys. 50, 4831-4837 (1969).
39. Rouse, P. E., "A theory of the linear viscoelastic properties of dilute solutions of coiling polymers," J. Chem. Phys. 21, 1272-1280 (1953).
40. Smith, D. E., H. P. Babcock, and S. Chu, "Single polymer dynamics in steady shear flow," Science 283, 1724-1727 (1999).
41. Sridhar, T., V. Tirtaatmadja, D. A. Nguyen, and R. K. Gupta, "Measurement of extensional viscosity of polymer solutions," J. Non-Newtonian Fluid Mech. 40, 271-280 (1991).
42. Tirtaatmadja, V., and T. Sridhar, "A filament stretching device for measurement of extensional viscosity," J. Rheol. 37, 1081-1102 (1993).
43. Zimm, B. H., "Dynamics of polymer molecules in dilute solution: Viscoelasticity, flow birefringence and dielectric loss," J. Chem. Phys. 24, 269-278 (1956).
44. Zylka, W., and H. C. Öttinger, "A comparison between simulations and various approximations for Hookean dumbbells with hydrodynamic interaction," J. Chem. Phys. 90, 474-480 (1989).
45. Zylka, W., "Gaussian approximation and Brownian dynamics simulations for Rouse chains with hydrodynamic interaction undergoing simple shear flow," J. Chem. Phys. 94, 4628-4636 (1991).