Nonlinear shear and elongational rheology of model polymer melts by non-equilibrium molecular dynamics

Journal of Non-Newtonian Fluid Mechanics

Volumn 111, Issue 1, 2003, Pages 1-18

  Daivis, P J ^a   Matin, M L ^a   Todd, B D ^b  

^a RMIT UNIVERSITY   (Australia)

^b SWINBURNE UNIVERSITY OF TECHNOLOGY   (Australia)

Author keywords

Bead rod model polymer; Elongational flow; Non equilibrium molecular dynamics; Retarded motion expansion; Rouse model; Shear flow

Indexed keywords

MOLECULAR DYNAMICS; RHEOLOGY; SHEAR FLOW; STRAIN RATE; VISCOSITY;

RETARDED MOTION EXPANSION (RME);

POLYMERS;

CYLINDER; NON-NEWTONIAN FLOW; STEADY FLOW;

EID: 0037456985     PISSN: 03770257     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0377-0257(03)00011-9     Document Type: Article

References (34)

1. D.J. Evans, G.P. Morriss, Statistical Mechanics of Nonequilibrium Liquids, Academic Press, New York, 1990.
2. M.P. Allen, D.J. Tildesley, Computer Simulation of Liquids, Clarendon Press, Oxford, 1987.
3. M. Kröger, S. Hess, Rheological evidence for a dynamical crossover in polymer melts via nonequilibrium molecular dynamics, Phys. Rev. Lett. 85 (2000) 1128.
4. J.D. Moore, S.T. Cui, H.D. Cochran, P.T. Cummings, A molecular dynamics study of a short-chain polyethylene melt. I. Steady-state shear, J. Non-Newtonian Fluid Mech. 93 (2000) 83.
5. J.D. Moore, S.T. Cui, H.D. Cochran, P.T. Cummings, A molecular dynamics study of a short-chain polyethylene melt. II. Transient response upon onset of shear, J. Non-Newtonian Fluid Mech. 93 (2000) 101.
6. M. Kröger, C. Luap, R. Muller, Polymer melts under uniaxial elongational flow: stress-optical behavior from experiments and non-equilibrium molecular dynamics computer simulations, Macromolecules 30 (1997) 526.
7. B.D. Todd, P.J. Daivis, Nonequilibrium molecular dynamics simulations of planar elongational flow with spatially and temporally periodic boundary conditions, Phys. Rev. Lett. 81 (1998) 1118.
8. B.D. Todd, P.J. Daivis, A new algorithm for unrestricted duration nonequilibrium molecular dynamics simulations of planar elongational flow, Comput. Phys. Commun. 117 (1999) 191.
9. A. Baranyai, P.T. Cummings, Steady state simulation of planar elongational flow by nonequilibrium molecular dynamics, J. Chem. Phys. 110 (1999) 42.
10. B.D. Todd, P.J. Daivis, The stability of nonequilibrium molecular dynamics simulations of elongational flows, J. Chem. Phys. 112 (2000) 40.
11. A.M. Kraynik, D.A. Reinelt, Extensional motions of spatially periodic lattices, Int. J. Multiphase Flow 18 (1992) 1045.
12. M.L. Matin, P.J. Daivis, B.D. Todd, Comparison of planar shear flow and planar elongational flow for systems of small molecules, J. Chem. Phys. 113 (2000) 9122.
13. A.S. Lodge, Body Tensor Fields in Continuum Mechanics, Academic Press, New York, 1974.
14. W.R. Schowalter, Mechanics of Non-Newtonian Fluids, Pergamon Press, Oxford, 1978.
15. R.B. Bird, R.C. Armstrong, O. Hassager, Dynamics of Polymeric Liquids, vol. 1, Wiley, New York, 1987.
16. M.L. Matin, P.J. Daivis, B.D. Todd, Cell neighbour list method for planar elongational flow: rheology of a diatomic fluid, Comput. Phys. Commun., 2002, submitted for publication.
17. M.L. Matin, Molecular simulation of polymer rheology, Ph.D. Thesis, RMIT University, 2001.
18. J.D. Weeks, D. Chandler, H.C. Andersen, Role of repulsive forces in determining the equilibrium structure of simple liquids, J. Chem. Phys. 54 (1971) 5237.
19. J. Chang, Molecular dynamic simulation and equation of state of Lennard-Jones chain fluids, Korean J. Chem. Eng. 15 (1998) 544.
20. J.K. Johnson, E.A. Muller, K.E. Gubbins, Equation of state for Lennard-Jones chains, J. Phys. Chem. 98 (1994) 6413.
21. R. Edberg, D.J. Evans, G.P. Morriss, Constrained molecular dynamics: simulations of liquid alkanes with a new algorithm, J. Chem. Phys. 84 (1986) 6933.
22. R. Edberg, G.P. Morriss, D.J. Evans, Rheology of n-alkanes by nonequilibrium molecular dynamics, J. Chem. Phys. 86 (1987) 4555.
23. G.P. Morriss, D.J. Evans, A constraint algorithm for the computer simulation of complex molecular liquids, Comput. Phys. Commun. 62 (1991) 267.
24. K.P. Travis, P.J. Daivis, D.J. Evans, Computer simulation algorithms for molecules undergoing planar Couette flow: a nonequilibrium molecular dynamics study, J. Chem. Phys. 103 (1995) 1109.
25. K.P. Travis, P.J. Daivis, D.J. Evans, Thermostats for molecular fluids undergoing shear flow: application to liquid chlorine, J. Chem. Phys. 103 (1995) 10638.
26. K.P. Travis, D.J. Evans, On the rheology of n-eicosane. Mol. Sim., 17 (1996) 157.
27. P. Padilla, S. Toxvaerd, Simulating shear flow, J. Chem. Phys. 104 (1996) 5956.
28. J. Delhommelle, D.J. Evans, Comparison of thermostatting mechanisms in NVT and NPT simulations of decane under shear, J. Chem. Phys. 115 (2001) 43.
29. P.J. Daivis, D.J. Evans, Comparison of constant pressure and constant volume non-equilibrium simulations of sheared model decane, J. Chem. Phys. 100 (1994) 541.
30. M. Kröger, W. Loose, S. Hess, Rheology and structural changes of polymer melts vis nonequilibrium molecular dynamics, J. Rheol. 37 (1993) 1057.
31. H.M. Laun, H. Münstedt, Elongational behaviour of a low density polyethylene melt. I. Strain rate and stress dependence of viscosity and recoverable strain in the steady state. Comparison with shear data. Influence of interfacial tension, Rheol. Acta 17 (1978) 415.
32. M.H. Wagner, H. Bastian, P. Hachmann, J. Meissner, S. Kurzbeck, F. Langouche, The strain-hardening behaviour of linear and long-chain-branched polyolefin melts in extensional flows, Rheol. Acta 39 (2000) 97.
33. G.C. Berry, T.G. Fox, The viscosity of polymers and their concentrated solutions, Adv. Polym. Sci. 5 (1968) 261.
34. K. Kremer, G.S. Grest, Dynamics of entangled linear polymer melts: a molecular dynamics simulation, J. Chem. Phys. 92 (1990) 5057.