TY - JOUR

T1 - Relaxation of a single knotted ring polymer

AU - Saka, Shinya

AU - Takano, Hiroshi

PY - 2008/3

Y1 - 2008/3

N2 - The relaxation of a single knotted ring polymer is studied by Brownian dynamics simulations. The relaxation rate λq for the wave number q is estimated by the least square fit of the equilibrium time-displaced correlation function Ĉq(t) = N-1 ∑i∑j(1/3)(Ri(t) · R j(0)) exp[i2πq(j - i)/N] to a double exponential decay at long times. Here, N is the number of segments of a ring polymer and Ri denotes the position of the ith segment relative to the center of mass of the polymer. The relaxation rate distribution of a single ring polymer with the trivial knot appears to behave as λq ≃ A(1/N)x for q = 1 and λq ≃ A′(q/N)x′ for q > 1, where x ≃ 2:10, x′ ≃ 2:17, and A < A′. These exponents are similar to that found for a linear polymer chain. The topological effect appears as the separation of the power law dependences for q = 1 and q > 1, which does not appear for a linear polymer chain. In the case of the trefoil knot, the relaxation rate distribution appears to behave as λq ≃ A(1/N)x for q = 1 and λq ≃ A′(q/N)x′ for q = 2 and 3, where x ≃ 2.61, x′ ≃ 2:02, and A > A′. The wave number q of the slowest relaxation rate λq for each N is given by q = 2 for small values of N, while it is given by q = 1 for large values of N. This crossover corresponds to the change of the structure of the ring polymer caused by the localization of the knotted part to a part of the ring polymer.

AB - The relaxation of a single knotted ring polymer is studied by Brownian dynamics simulations. The relaxation rate λq for the wave number q is estimated by the least square fit of the equilibrium time-displaced correlation function Ĉq(t) = N-1 ∑i∑j(1/3)(Ri(t) · R j(0)) exp[i2πq(j - i)/N] to a double exponential decay at long times. Here, N is the number of segments of a ring polymer and Ri denotes the position of the ith segment relative to the center of mass of the polymer. The relaxation rate distribution of a single ring polymer with the trivial knot appears to behave as λq ≃ A(1/N)x for q = 1 and λq ≃ A′(q/N)x′ for q > 1, where x ≃ 2:10, x′ ≃ 2:17, and A < A′. These exponents are similar to that found for a linear polymer chain. The topological effect appears as the separation of the power law dependences for q = 1 and q > 1, which does not appear for a linear polymer chain. In the case of the trefoil knot, the relaxation rate distribution appears to behave as λq ≃ A(1/N)x for q = 1 and λq ≃ A′(q/N)x′ for q = 2 and 3, where x ≃ 2.61, x′ ≃ 2:02, and A > A′. The wave number q of the slowest relaxation rate λq for each N is given by q = 2 for small values of N, while it is given by q = 1 for large values of N. This crossover corresponds to the change of the structure of the ring polymer caused by the localization of the knotted part to a part of the ring polymer.

KW - Brownian dynamics simulations

KW - Knot

KW - Relaxation modes

KW - Relaxation rates

KW - Ring polymer

KW - Single polymer

KW - Topological effects

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U2 - 10.1143/JPSJ.77.034001

DO - 10.1143/JPSJ.77.034001

M3 - Article

AN - SCOPUS:54349100996

VL - 77

JO - Journal of the Physical Society of Japan

JF - Journal of the Physical Society of Japan

SN - 0031-9015

IS - 3

M1 - 034001

ER -