Knots in globule and Coll phases of a model polyethylene

被引:160
作者
Virnau, P
Kantor, Y
Kardar, M
机构
[1] MIT, Dept Phys, Cambridge, MA 02139 USA
[2] Tel Aviv Univ, Sch Phys & Astron, IL-69978 Tel Aviv, Israel
关键词
D O I
10.1021/ja052438a
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
We examine the statistics of knots with numerical simulations of a simplified model of polyethylene. We can simulate polymers of up to 1000 monomers (each representing roughly three CH2 groups), at a range of temperatures spanning coil (good solvent) and globule (bad solvent) phases. We quantify the abundance of knots in the globule phase and in confined polymers, and their rarity in the swollen phase. Since our polymers are open, we consider (and test) various operational definitions for knots, which are rigorously defined only for closed chains. We also associate a typical size with individual knots, which are found to be small (tight and localized) in the swollen phase but large (loose and spread out) in the dense phases.
引用
收藏
页码:15102 / 15106
页数:5
相关论文
共 51 条
  • [1] ALEXANDER JW, 1923, T AM MATH SOC, V20, P275
  • [2] Knotting probability of DNA molecules confined in restricted volumes:: DNA knotting in phage capsids
    Arsuaga, J
    Vázquez, M
    Trigueros, S
    Sumners, D
    Roca, J
    [J]. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2002, 99 (08) : 5373 - 5377
  • [3] Behavior of complex knots in single DNA molecules
    Bao, XR
    Lee, HJ
    Quake, SR
    [J]. PHYSICAL REVIEW LETTERS, 2003, 91 (26)
  • [4] Polymer plus solvent systems:: Phase diagrams, interface free energies, and nucleation
    Binder, K
    Müller, M
    Virnau, P
    MacDowell, LG
    [J]. ADVANCED COMPUTER SIMULATION APPROACHES FOR SOFT MATTER SCIENCES I, 2005, 173 : 1 - 104
  • [5] DEAN FB, 1985, J BIOL CHEM, V260, P4975
  • [6] A NEW ALGORITHM FOR NUMERICAL-CALCULATION OF LINK INVARIANTS
    DEGUCHI, T
    TSURUSAKI, K
    [J]. PHYSICS LETTERS A, 1993, 174 (1-2) : 29 - 37
  • [7] Universality of random knotting
    Deguchi, T
    Tsurusaki, K
    [J]. PHYSICAL REVIEW E, 1997, 55 (05): : 6245 - 6248
  • [8] DEGUCHI T, 1997, LECT KNOTS 96, P95
  • [9] Delbruck M., 1962, PROCEEDING S APPL MA, V14, P55, DOI DOI 10.1090/PSAPM/014
  • [10] Knots in charged polymers
    Dommersnes, PG
    Kantor, Y
    Kardar, M
    [J]. PHYSICAL REVIEW E, 2002, 66 (03) : 1 - 031802