Reptation and constraint release dynamics in bidisperse polymer melts.

作者: Michael Langeloth , Yuichi Masubuchi , Michael C. Böhm , Florian Müller-Plathe

DOI: 10.1063/1.4901425

关键词:

摘要: Bidisperse melts of linear, entangled polymer chains were studied using dissipative particle dynamics. The entanglement constraints mimicked with our newly developed slip-spring approach. compositions cover blends short matrix chains, slightly above the molecular weight as well both chain lengths exhibit distinct dynamics at various fractions. Struglinsky-Graessley parameter Gr, which is ratio between relaxation time long due to pure reptation and tube caused by constraint release, ranges values high below unity. We compare model simulations that use conventional generic models where bond crossings are prevented excluded-volume interactions find fairly good agreement in terms mean squared displacement. However, approach requires only a fraction computational time, making large scale systems feasible. dynamical interference two different discussed release For bidisperse melt Gr 1.0), we strong evidence reptate inside dilated whose diameter increases an exponent 1/2 towards lower chains. Furthermore observe linear relation fraction. Therefore, based on times, results support validity dilation proposed Doi et al. [Macromolecules 20, 1900–1906 (1987)].

参考文章(38)
William W. Graessley, Entangled linear, branched and network polymer systems — Molecular theories Synthesis and Degradation Rheology and Extrusion. ,vol. 47, pp. 67- 117 ,(1982) , 10.1007/BFB0038532
Daan Frenkel, Berend Smit, Accelerating Monte Carlo Sampling Understanding Molecular Simulation (Second Edition)#R##N#From Algorithms to Applications. pp. 389- 408 ,(2002) , 10.1016/B978-012267351-1/50016-X
Yuichi Masubuchi, Hiroshi Watanabe, Giovanni Ianniruberto, Francesco Greco, Giuseppe Marrucci, Comparison among Slip-Link Simulations of Bidisperse Linear Polymer Melts Macromolecules. ,vol. 41, pp. 8275- 8280 ,(2008) , 10.1021/MA800954Q
G. Marrucci, Relaxation by reptation and tube enlargement: A model for polydisperse polymers Journal of Polymer Science Part B. ,vol. 23, pp. 159- 177 ,(1985) , 10.1002/POL.1985.180230115
Chen-Yang Liu, Roland Keunings, Christian Bailly, Do deviations from reptation scaling of entangled polymer melts result from single- or many-chain effects? Physical Review Letters. ,vol. 97, pp. 246001- ,(2006) , 10.1103/PHYSREVLETT.97.246001
Hiroshi Watanabe, Satoshi Ishida, Yumi Matsumiya, Tadashi Inoue, Test of Full and Partial Tube Dilation Pictures in Entangled Blends of Linear Polyisoprenes Macromolecules. ,vol. 37, pp. 6619- 6631 ,(2004) , 10.1021/MA0495689
Yuichi Masubuchi, Jun-Ichi Takimoto, Kiyohito Koyama, Giovanni Ianniruberto, Giuseppe Marrucci, Francesco Greco, Brownian simulations of a network of reptating primitive chains Journal of Chemical Physics. ,vol. 115, pp. 4387- 4394 ,(2001) , 10.1063/1.1389858
Kurt Kremer, Gary S. Grest, Dynamics of entangled linear polymer melts: A molecular‐dynamics simulation Journal of Chemical Physics. ,vol. 92, pp. 5057- 5086 ,(1990) , 10.1063/1.458541
S. T. Milner, Predicting the Tube Diameter in Melts and Solutions Macromolecules. ,vol. 38, pp. 4929- 4939 ,(2005) , 10.1021/MA0355507
M. Doi, W. W. Graessley, E. Helfand, D. S. Pearson, Dynamics of polymers in polydisperse melts Macromolecules. ,vol. 20, pp. 1900- 1906 ,(1987) , 10.1021/MA00174A035