Concentration dependence of shear and extensional rheology of polymer solutions: Brownian dynamics simulations

Journal of Rheology

Volumn 50, Issue 2, 2006, Pages 137-167

  Stoltz, Christopher ^a   De Pablo, Juan J ^a   Graham, Michael D ^a  

^a University of Wisconsin Madison   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BROWNIAN DYNAMICS SIMULATIONS; CHAIN EXTENSION; EXTENSIONAL RHEOLOGY; POLYMER SOLUTIONS;

BROWNIAN MOVEMENT; HYDRODYNAMICS; RHEOLOGY; SHEAR DEFORMATION; VISCOSITY;

POLYMERS;

EID: 33144475072     PISSN: 01486055     EISSN: None     Source Type: Journal    
DOI: 10.1122/1.2167468     Document Type: Article

References (56)

1. Adler, P. M., and H. Brenner, " Spatially periodic suspensions of convex particles in linear shear flows. I. Description and kinematics., " Int. J. Multiphase Flow 11, 361-385 (1985a).
2. Adler, P. M., and H. Brenner, " Spatially periodic suspensions of convex particles in linear shear flows. II. Rheology., " Int. J. Multiphase Flow 11, 387-417 (1985b).
3. 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).
4. 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).
5. Ahlrichs, P., R. Everaers, and B. Dünweg, " Screening of hydrodynamic interactions in semidilute polymer solutions: A computer simulation study., " Phys. Rev. E 64, 040501-040501 (2001).
6. Allen, M. P., and D. J. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford 1987).
7. Babcock, H. P., D. E. Smith, J. S. Hur, E. S. G. Shaqfeh, and S. Chu, " Relating the microscopic and macroscopic response of a polymeric fluid in a shearing flow., " Phys. Rev. Lett. 85, 2018-2021 (2000).
8. Beenakker, C. W. J., " Ewald sum of the Rotne-Prager tensor., " J. Chem. Phys. 85, 1581-1582 (1986).
9. Bird, R. B., C. F. Curtiss, R. C. Armstrong, and O. Hassager, Dynamics of Polymeric Liquids (Wiley-Interscience, New York 1987), Vol. 2.
10. Brady, J. F., R. J. Phillips, J. C. Lester, and G. Bossis, " Dynamic simulation of hydrodynamically interacting suspensions., " J. Fluid Mech. 195, 257-280 (1988).
11. Chen, Y. L., M. D. Graham, J. J. de Pablo, G. C. Randall, M. Gupta, and P. S. Doyle, " Conformation and dynamics of single DNA molecules in parallel-plate slit microchannels., " Phys. Rev. E 70, 060901 (R) (2004).
12. Clasen, C., M. Verani, J. P. Plog, G. H. McKinley, and W. -M. Kulicke, " Effects of Polymer Concenration and Molecular Weight on the Dynamics of Visco-Elasto-Capillary Breakup., " Proc. XIVth Int. Congr. on Rheology (2004).
13. Daivis, P. J., M. L. Matin, and B. D. Todd, " Nonlinear shear and elongational rheology of model polymer melts by non-equilibrium molecular dynamics., " J. Non-Newtonian Fluid Mech. 111, 1-18 (2003).
14. Doi, M., and S. F. Edwards, The Theory of Polymer Dynamics (Clarendon, Oxford, 1986).
15. Dunlap, P. N., and L. G. Leal, " Dilute polystyrene solutions in extensional flows: Birefringence and flow modification., " J. Non-Newtonian Fluid Mech. 23, 5-48 (1987).
16. Fetsko, S. W., and P. T. Cummings, " Brownian dynamics simulation of bead-spring chain models for dilute polymer solutions in elongational flow., " J. Rheol. 39, 285-299 (1995).
17. Frenkel, D., and B. Smit, Understanding Molecular Simulation (Academic Press, London, 2002).
18. Grassia, P., and E. J. Hinch, " Computer simulations of polymer chain relaxation via Brownian motion., " J. Fluid Mech. 308, 255-288 (1996).
19. Gupta, R. 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).
20. Hasimoto, H., " On the periodic fundamental solutions of the Stokes equations and their application to viscous flow past a cubic array of spheres., " J. Fluid Mech. 5, 317-328 (1959).
21. Hernandez-Cifre, J. G., and J. G. de la Torre, " Steady-state behavior of dilute polymers in elongational flow. Dependence of the critical elongational rate on chain length, hydrodynamic interaction, and excluded volume., " J. Rheol. 43, 339-358 (1999).
22. Hsieh, 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).
23. Hur, J. S., E. S. G. Shaqfeh, H. P. Babcock, D. E. Smith, and S. Chu, " Dynamics of dilute and semidilute DNA solutions in the start-up of shear flow., " J. Rheol. 45, 421-450 (2001).
24. 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).
25. Jendrejack, R. M., M. D. Graham, and J. J. de Pablo, " Hydrodynamic interactions in long-chain polymers: Application of the Chebyshev polynomial approximation in stochastic simulations., " J. Chem. Phys. 113, 2894-2900 (2000).
26. Kairn, T., P. J. Daivis, M. L. Matin, and I. K. Snook, " Concentration dependence of viscometric properties of model short chain polymer solutions., " Polymer 45, 2453-2464 (2004a).
27. Kairn, T., P. J. Daivis, M. L. Matin, and I. K. Snook, " Effects of Concentration on Steady-State Viscometric Properties of Short Chain Polmer Solutions Over the Entire Concentration Range., " Int. J. Thermophys. 25, 1075-1084 (2004b).
28. Kobe, J. M., and J. M. Weist, " Finitely extensible bead-spring chain macromolecules in steady elongational flows., " J. Rheol. 37, 947-960 (1993).
29. Kraynik, A. M., and D. A. Reinelt, " Extensional motions of spatially periodic lattices., " Int. J. Multiphase Flow 18, 1045-1059 (1992).
30. Larson, R. G., H. Hu, D. E. Smith, and S. Chu, " Brownian dynamics simulations of a DNA molecule in an extensional flow field., " J. Rheol. 43, 267-304 (1999).
31. Lee, E. C., M. J. Solomon, and S. J. Muller, " Molecular orientation and deformation of polymer solutions under shear: A flow light-scattering study., " Macromolecules 30, 7313-7321 (1997).
32. Lees, A. W., and S. F. Edwards, " The computer study of transport processes under extreme conditions., " J. Phys. C 5, 1921-1929 (1972).
33. Link, A., and J. Springer, " Light scattering from dilute polymer solutions in shear flow., " Macromolecules 26, 464-471 (1993).
34. Liu, B., and B. Dünweg, " Translational diffusion of polymer chains with excluded volume and hydrodynamic interactions by Brownian dynamics simulation., " J. Chem. Phys. 118, 8061-8072 (2003).
35. 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).
36. Medina-Noyola, M., " Long-time self-diffusion in concentrated colloidal dispersions., " Phys. Rev. Lett. 60, 2705-2708 (1988).
37. Moriguchi, I., " Self-diffusion coefficient in dense hard-sphere colloids., " J. Chem. Phys. 106, 8624-8625 (1997).
38. 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).
39. Ng, R. C. Y., and L. G. Leal, " Concentration effects on birefringence and flow modification of semidilute polymer solutions in extensional flows., " J. Rheol. 37, 443-468 (1993).
40. Owens, M. S., C. W. Macosko, and L. E. Scriven, " Are Dilute Solutions Dilute in Extensional Flow? " Proc. XIVth Int. Congr. on Rheology (2004).
41. Padding, J. T., and W. J. Briels, " Uncrossability constraints in mesoscopic polymer melt simulations: Non-Rouse behavior of C120H242., " J. Chem. Phys. 115, 2846-2859 (2001).
42. Paul, W., K. Binder, D. W. Heermann, and K. Kremer, " Crossover scaling in semidilute polymer solutions: A Monte Carlo test., " J. Phys. II 131, 37-60 (1991).
43. Petera, D., and M. Muthukumar, " Brownian dynamics simulation of bead-rod chains under shear with hydrodynamic interaction., " J. Chem. Phys. 111, 7614-7623 (1999).
44. Rotne, J., and S. Prager, " Variational treatment of hydrodynamic interaction in polymers., " J. Chem. Phys. 50, 4831-4837 (1969).
45. Rubinstein, M., and R. H. Colby, Polymer Physics (Oxford University Press, Oxford, 2003).
46. Schroeder, C. M., H. P. Babcock, E. S. G. Shaqfeh, and S. Chu, " Observation of polymer conformation hysteresis in extensional flow., " Science 301, 1515-1519 (2003).
47. Schroeder, C. M., E. S. G. Shaqfeh, and S. Chu, " Effect of hydrodynamic interactions on DNA dynamics in extensional flow: Simulation and single molecule experiment., " Macromolecules 37, 9242-9256 (2004).
48. Sierou, A., and J. F. Brady, " Accelerated Stokesian Dynamics simulations., " J. Fluid Mech. 448, 115-146 (2001).
49. Smith, D. E., and S. Chu, " Response of flexible polymers to a sudden elongational flow., " Science 281, 1335-1340 (1998).
50. Smith, D. E., T. T. Perkins, and S. Chu, " Dynamical scaling of DNA diffusion coefficients., " Macromolecules 29, 1372-1373 (1996).
51. Smith, E. R., I. K. Snook, and W. van Megen, " Hydrodynamic interactions in Brownian dynamics. I. Periodic boundary conditions for computer simulations., " Physica A 143, 441-467 (1987).
52. Somasi, M., B. Khomami, N. Woo, J. S. Hur, and E. S. G. Shaqfeh, " Brownian dynamics simulations of bead-rod and bead-spring chains: Numerical algorithms and coarse-graining issues., " J. Non-Newtonian Fluid Mech. 108, 227-255 (2002).
53. Sorlie, S., and R. Pecora, " A dynamic light-scattering study of four DNA restriction fragments., " Macromolecules 23, 487-497 (1990).
54. Sunthar, P., and J. R. Prakash, " Parameter-free prediction of DNA conformations in elongational flow by successive fine graining., " Macromolecules 32, 617-640 (2005).
55. Wheeler, D. R., N. G. Fuller, and R. L. Rowley, " Non-equilibrium molecular dynamics simulation of the shear viscosity of liquid methanol: Adaptation of the Ewald sum to Lees Edwards boundary conditions., " Mol. Phys. 92, 55-62 (1997).
56. Yamakawa, H., " Transport properties of polymer chains in dilute solution: Hydrodynamic interaction., " J. Chem. Phys. 53, 436-443 (1970).