Relaxation and self-diffusion of a polymer chain in a melt

Katsumi Hagita, Hiroshi Takano

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Relaxation and self-diffusion of a polymer chain in a melt are discussed on the basis of the results of our recent Monte Carlo simulations of the bond fluctuation model, where only the excluded volume interaction is considered. Polymer chains are located on an L × L × L simple cubic lattice under periodic boundary conditions. Each chain consists of N segments, each of which occupies 2×2×2 unit cells. The results for N = 32,48,64,96,128,192,256,384 and 512 at the volume fraction φ ≈ 0.5 are examined, where L- 128 for N ≤ 256 and L= 192 for N ≥ 384. The longest relaxation time τ is estimated by solving generalized eigenvalue problems for the equilibrium time correlation matrices of the positions of segments of a polymer chain. The self-diffusion constant D is estimated from the mean square displacements of the center of mass of a single polymer chain at the times larger than τ. From the data for N = 256, 384 and 512, the apparent exponents x r and xd, which describe the power law dependences of τ and D on N as τ ∝ Nxr and D ∝ Nxd, are estimated to be xr ≈ 3.5 and xd ≈ 2.4, respectively. For N = 192,256, 384 and 512, Dτ/〈Re 2〉 appears to be a constant, where 〈Re 2〉 denotes the mean square end-to-end distance of a polymer chain.

Original languageEnglish
Title of host publicationSlow Dynamics in Complex Systems
Subtitle of host publication3rd International Symposium on Slow Dynamics in Complex Systems
PublisherAmerican Institute of Physics Inc.
Pages279-280
Number of pages2
Volume708
ISBN (Electronic)0735401837
DOIs
Publication statusPublished - 2004 Apr 30
Event3rd International Symposium on Slow Dynamics in Complex Systems - Sendai, Japan
Duration: 2003 Nov 32003 Nov 8

Other

Other3rd International Symposium on Slow Dynamics in Complex Systems
CountryJapan
CitySendai
Period03/11/303/11/8

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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    Hagita, K., & Takano, H. (2004). Relaxation and self-diffusion of a polymer chain in a melt. In Slow Dynamics in Complex Systems: 3rd International Symposium on Slow Dynamics in Complex Systems (Vol. 708, pp. 279-280). American Institute of Physics Inc.. https://doi.org/10.1063/1.1764143