Abstract
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/〈Re 2〉 seems to be a constant for N = 192, 256, 384 and 512, where τ and 〈Re 2〉 denote the longest relaxation time and the mean square end-to-end distance, respectively.
| Original language | English |
|---|---|
| Pages (from-to) | 1824-1827 |
| Number of pages | 4 |
| Journal | Journal of the Physical Society of Japan |
| Volume | 72 |
| Issue number | 8 |
| DOIs | |
| Publication status | Published - 2003 Aug |
Fingerprint
Keywords
- Bond fluctuation model
- Diffusion constant
- Lattice model
- Melt
- Monte Carlo simulations
- Polymer chain
- Reptation
- Self-diffusion
ASJC Scopus subject areas
- Physics and Astronomy(all)
Cite this
Self-diffusion of a polymer chain in a melt. / Hagita, Katsumi; Takano, Hiroshi.
In: Journal of the Physical Society of Japan, Vol. 72, No. 8, 08.2003, p. 1824-1827.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Self-diffusion of a polymer chain in a melt
AU - Hagita, Katsumi
AU - Takano, Hiroshi
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/〈Re 2〉 seems to be a constant for N = 192, 256, 384 and 512, where τ and 〈Re 2〉 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/〈Re 2〉 seems to be a constant for N = 192, 256, 384 and 512, where τ and 〈Re 2〉 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
UR - http://www.scopus.com/inward/record.url?scp=0141977264&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0141977264&partnerID=8YFLogxK
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 -