TY - JOUR

T1 - Self-diffusion of a polymer chain in a melt

AU - Hagita, Katsumi

AU - Takano, Hiroshi

N1 - Copyright:
Copyright 2008 Elsevier B.V., All rights reserved.

PY - 2003/8

Y1 - 2003/8

N2 - Self-diffusion of a polymer chain in a melt is studied by Monte Carlo simulations using the bond fluctuation model, where only the excluded volume interaction is taken into account. Polymer chains, each of which consists of N segments, are located on an L × L × L simple cubic lattice under periodic boundary conditions, where each segment 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 reported, where L = 128 for N ≤ 256 and L = 192 for N ≥ 384. The N-dependence of the self-diffusion constant D is examined. Here, D is estimated from the mean square displacements of the center of mass of a single polymer chain at times longer than the longest relaxation time. From the data for N = 256, 384 and 512, the apparent exponent x d, which describes the apparent power law dependence of D on N as D ∝ N-xd, is estimated to be xd ≃ 2.4. The ratio Dτ/〈Re2〉 seems to be a constant for N = 192, 256, 384 and 512, where τ and 〈Re2〉 denote the longest relaxation time and the mean square end-to-end distance, respectively.

AB - Self-diffusion of a polymer chain in a melt is studied by Monte Carlo simulations using the bond fluctuation model, where only the excluded volume interaction is taken into account. Polymer chains, each of which consists of N segments, are located on an L × L × L simple cubic lattice under periodic boundary conditions, where each segment 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 reported, where L = 128 for N ≤ 256 and L = 192 for N ≥ 384. The N-dependence of the self-diffusion constant D is examined. Here, D is estimated from the mean square displacements of the center of mass of a single polymer chain at times longer than the longest relaxation time. From the data for N = 256, 384 and 512, the apparent exponent x d, which describes the apparent power law dependence of D on N as D ∝ N-xd, is estimated to be xd ≃ 2.4. The ratio Dτ/〈Re2〉 seems to be a constant for N = 192, 256, 384 and 512, where τ and 〈Re2〉 denote the longest relaxation time and the mean square end-to-end distance, respectively.

KW - Bond fluctuation model

KW - Diffusion constant

KW - Lattice model

KW - Melt

KW - Monte Carlo simulations

KW - Polymer chain

KW - Reptation

KW - Self-diffusion

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U2 - 10.1143/JPSJ.72.1824

DO - 10.1143/JPSJ.72.1824

M3 - Article

AN - SCOPUS:0141977264

VL - 72

SP - 1824

EP - 1827

JO - Journal of the Physical Society of Japan

JF - Journal of the Physical Society of Japan

SN - 0031-9015

IS - 8

ER -