Scaling
theory predicts that for an unknotted polymer of length N
Comparison
of simulation results for sizes N=225 (diamonds), 335 (triangles),
500 (squares), 750 (circles), with (solid) and without (open) a knot
in the polymer:
The
presence of the knot introduces a new length scale into the
problem,
Can
we use the lack of scaling to deduce a knot size?
Interestingly,
the correction to scaling exponent of 0.56 in d=3
is consistent with t=0.4 0.1.
However,
a recent study
claims t=0.75 0.14.
B. Marcone, E. Orlandini,
A.L. Stella, and F. Zonta (cond-mat/040523)
Reducing
complexity: To find and localize knots in long open polymers
Close the chain by connecting its end through a
number of procedures, and look for knots.
A simplification (reduction) step is essential for calculation
of Alexander polynomials
K. Koniaris and M. Muthukumar, Phys.
Rev. Lett. 66, 2211 (1991)
W.R. Taylor, Nature 406,
916-919 (2004)
W. Humphrey, A. Dalke and K. Schulten,
Molec. Graphics 14, 33-38 (1996). [VMD
(Visual Molecular Dynamics)]
Model
polyethyleve: Monte Carlo
(MC) simulations of a coarse-grained model for polyethylene
Bead-spring chain (LJ+FENE): 1 bead ≅ 3 CH2
Equilibrium configurations generated with standard MC techniques
(pivot, reptation, local moves)
Qualitative
results for polymers in coil (swollen), globule (compact), and confined sates.
Knots are rare in the swollen
phase (1% for 3000 CH2)
but common in
a dense
phases (80% for 3000 CH2) [supporting
data]