Abstract
Highlights of a molecular dynamics simulation study of the dynamic properties of entangled hard-chain polymer melts are described. Self diffusion coefficients and atomic mean-squared displacements of dense fluids containing chains of length n = 192 are monitored. The diffusion coefficient and mean-squared displacement for the inner segments are consistent with the predictions of the tube model, the latter displaying the three scaling regimes that are postulated to occur. Unusual plateaus in the inner segment mean-squared displacement towards the end of the third scaling regime appear to be related to knot formation and release.
This is a preview of subscription content, log in via an institution to check access.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
References
P.E. Rouse, A theory of the linear viscoelastic properties of dilute solutions of coiling polymer, 21, J. Chem. Phys., 1953, 1272.
P.G. De Gennes, Scaling Concepts in Polymer Physics, Cornell U.P., 1979.
K. Iwata and S.F. Edwards, New entanglement model of condensed linear polymers: Localized Gauss integral model, 21, Macromol., 1988, 2901.
T.P. Lodge, N.A. Rotstein and S. Prager, Dynamics of entangled polymer liquids: Do linear chains reptate?, in Advances in Chemical Physics, ed. By I. Prigogine and S.A. Rice, Interscience, 1990.
M. Doi and S.F. Edwards, Dynamics of concentrated polymer systems, 74, J. Chem. Soc. Far. Trans. II, 1978, 1789.
M. Doi and S.F. Edwards, The Theory of Polymer Dynamics, Clarendon, 1986.
G.C. Berry and T.G. Fox, The viscosity of polymers and their concentrated solutions, 5, Adv. Polym. Sci., 1968, 261.
J. Skolnick, A. Kolinski and R. Yaris, Monte Carlo studies of the long-time dynamics of dense cubic lattice multichain systems. I. The homopolymer melt, 86, J. Chem. Phys., 1987, 7164.
J. Skolnick, A. Kolinski and R. Yaris, Monte Carlo studies of the long-time dynamics of dense polymer systems. The failure of the reptation model, 20, Acc. Chem. Res., 1987, 350.
A. Kolinski and J. Skolnick, Comment on local knot model of entangled polymer chains, 97, J. Phys. Chem., 1993, 3450.
K.L. Ngai, S.L. Peng and J. Skolnick, Generalized Fokker-Plank approach to the coupling model and comparison to computer simulation, 25, Macromol., 1992, 2184.
W. Paul, K. Binder, D.W. Heermann and K. Kremer, Dynamics of polymer solutions and melts. Reptation prediction and scaling of relaxation times, 95, J. Chem. Phys., 1991, 7726.
K. Kremer and G.S. Grest, Dynamics of linear entangled melts: a molecular dynamics simulation, 92, J. Chem. Phys., 1990, 5057.
S.W. Smith, C.K. Hall and B.D. Freeman, Large-scale molecular dynamics study of entangled hard-chain fluids,75, Phys. Rev. Lett., 1995, 1316.
S.W. Smith, C.K. Hall and B.D. Freemann, Molecular dynamics study of entangled hard-chain fluids, 104, J. Chem. Phys., 1996, 5616.
D.C. Rapaport, Molecular dynamics simulation of polymer chains with excluded volume, 11, J. Phys. A: Math. Gen., 1978, L213.
D.C. Rapaport, Molecular dynamics study of a polymer chain, 71, J. Chem. Phys., 1979, 3299.
A. Bellemans, J. Orban and D. van Belle, Molecular dynamics of rigid and non-rigid necklaces of hard disks, 39, Mol. Phys., 1980, 781.
M.P. Allen and D.J. Tildesley, Computer Simulation of Liquids,Clarendon, 1987.
J.J. Erpenbeck and W.W. Wood, Molecular dynamics techniques for hard-core systems, in Modern Theoretical Chemistry, volume 6, ed. by B.J. BERNE, 1977, 1.
A. Kolinski, J. Skolnick and R. Yams, Does reptation describe the dynamics of entangled,finite length systems? A model simulation, 86, J. Chem. Phys., 1987, 1567.
D.C. Rapaport, The event scheduling problem in molecular dynamics,34, J. Comp. Phys., 1980, 184.
H. Trautenberg, private communication.
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 1998 Springer Science+Business Media New York
About this chapter
Cite this chapter
Smith, S.W., Hall, C.K., Freeman, B.D., McCormick, J.A. (1998). Self Diffusion Coefficients and Atomic Mean-Squared Displacements in Entangled Hard Chain Fluids. In: Whittington, S.G. (eds) Numerical Methods for Polymeric Systems. The IMA Volumes in Mathematics and its Applications, vol 102. Springer, New York, NY. https://doi.org/10.1007/978-1-4612-1704-6_12
Download citation
DOI: https://doi.org/10.1007/978-1-4612-1704-6_12
Publisher Name: Springer, New York, NY
Print ISBN: 978-1-4612-7249-6
Online ISBN: 978-1-4612-1704-6
eBook Packages: Springer Book Archive