From local jumps to entangled chain dynamics in polyethylene melts

Computer Physics Communications

Volumn 169, Issue 1-3, 2005, Pages 89-94

  Ryckaert, Jean Paul ^a  

^a UNIVERSITÉ LIBRE DE BRUXELLES   (Belgium)

Author keywords

Polymer dynamics; Quasi elastic neutron scattering; Rouse theory

Indexed keywords

APPROXIMATION THEORY; CONFORMATIONS; FUNCTION EVALUATION; MOLECULAR DYNAMICS; MONOMERS; NEUTRON SCATTERING; POLYMER BLENDS;

POLYMER DYNAMICS; QUASI ELASTIC NEUTRON SCATTERING; ROUSE THEORY; TORSIONAL ENERGY BARRIERS;

POLYETHYLENES;

EID: 21244482113     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2005.03.021     Document Type: Conference Paper

References (21)

1. U. Buchenau, M. Monkenbusch, M. Stamm, C. Majkrzak, and N. Nucker D. Richter T. Springer Proceedings in Physics: Polymer Motion in Dense Systems, vol. 29 1988 Springer Berlin
2. A. Rennie, W. Petry, and B. Stuhn D. Richter T. Springer Proceedings in Physics: Polymer Motion in Dense Systems vol. 29 1988 Springer Berlin
3. G. Smith, W. Paul, D. Yoon, A. Zirkel, J. Hendricks, D. Richter, and H. Shober Local dynamics in a long-chain alkane melt from molecular dynamics and neutron scattering experiments J. Chem. Phys. 107 12 1997 5751 5755
4. T. Kanaya, T. Kawaguchi, and L. Kaji Local dynamics of some bulk polymers above t g as seen by quasielastic neutron scattering Macromolecules 32 1999 1672 1678
5. 13C NMR Macromolecules 33 2000 490 498
6. 13C NMR relaxation experiments Macromolecules 35 2002 1691 1698
7. A. Wischnewski, M. Monkenbusch, L. Willner, D. Richter, and G. Kali Direct observation of the transition from free to constrained single-segment motion in entangled polymer melts Phys. Rev. Lett. 90 5 2003 058302-1
8. W. Paul, G. Smith, and D. Yoon Static and dynamic properties of a n - c 100 h 202 melt from molecular dynamics simulations Macromolecules 30 1997 7772 7780
9. M. Mondello, and G. Grest Viscosity calculations of n-alkanes by equilibrium molecular dynamics J. Chem. Phys. 106 1997 9327 9336
10. V. Harmandaris, V. Mavrantzas, and D. Theodorou Atomistic molecular dynamics simulation of polydisperse linear polyethylene melts Macromolecules 31 1998 7934
11. J. Padding, and W. Briels Zero-shear stress relaxation and long time dynamics of a linear polyethylene melt: A test of rouse theory J. Chem. Phys. 114 2001 8685 8693
12. J. Padding, and W. Briels Time and length scales of polymer melts studied by coarse-grained molecular dynamics calculations J. Chem. Phys. 117 2002 925
13. N. Karayiannis, V. Mavrantzas, and D. Theodorou A novel Monte-Carlo scheme for the rapid equilibration of atomistic model polymer systems of precisely defined molecular architecture Phys. Rev. Lett. 88 2002 105503-1
14. G. Arialdi, J.-P. Ryckaert, and D. Theodorou On the separation between torsion-vibration and conformational relaxation processes in the incoherent intermediate scattering function of polyethyleneymer melts Chem. Phys. 292 2003 371 383
15. V. Harmandaris, V. Mavrantzas, D. Theodorou, M. Kroger, J. Ramirez, H. Ottinger, and D. Vlassopoulos Crossover from rouse to the entangled polymer melt regime: Signals from long, detailed atomistic molecular dynamics simulations, supported by rheological experiments Macromolecules 36 2003 1376 1387
16. G. Arialdi, Contribution de la simulation sur ordinateur à l'interprétation d'expériences spectroscopiques sondant la dynamique locale de fondus de polymères, Thesis, 2003
17. M. Doi, and S. Edwards The Theory of Polymer Dynamics 1986 Oxford Science publications
18. M. Putz, K. Kremer, and G. Grest What is the entanglement length in a polymer melt Europhys. Lett. 49 6 2000 735 741
19. V.G. Mavrantzas, T.D. Boone, E. Zervopoulou, and D.N. Theodorou End-bridging Monte Carlo: A fast algorithm for atomistic simulation of condensed phases of long polymer chains Macromolecules 32 15 1999 5072 5096
20. J.-P. Ryckaert, and G. Ciccotti Andersen's canonical ensemble molecular dynamics for molecules with constraints Mol. Phys. 58 1986 1125
21. R. Zorn Deviation from gaussian behavior in the self-correlation function of the proton motion in polybutadiene Phys. Rev. B 55 10 1997 6249 6259