The topological effect on the Mechanical properties of polymer knots (1512.04081v1)

Abstract: The mechanical properties of polymer knots under stretching in a bad or good solvent are investigated by applying a given force $F$ to a point of the knot while keeping another point fixed. The Monte Carlo sampling of the polymer conformations on a simple cubic lattice is performed using a variant of the Wang-Landau algorithm. The results of the calculations of the specific energy, specific heat capacity and gyration radius for several knot topologies show a general trend in the behavior of short polymer knots with lengths up to seventy lattice units. At low tensile force $F$, knots can be found either in a compact or an extended phase, depending if the temperature is low or high. At any temperature, with increasing values of the force $F$, a polymer knot undergoes a phase transition to a stretched state. This transition is characterized by a strong peak in the heat capacity. There is also a minor peak, which corresponds to a transition occurring at low temperatures when the conformations of polymers in the stretched phase become swollen with increasing temperatures. It is also shown that the behavior of short polymer rings is strongly influenced by topological effects. The limitations in the number of accessible energy states due to topological constraints is particularly evident in knots of small size and such that their minimum number of crossing according to the Rolfsen knot table is high. An example is provided by a cinquefoil knot $5_1$ with a length of only fifty lattice units. The thermal and mechanical properties of knots that can be represented with diagrams having the same minimum number of crossings, are very similar. The size effects on the behavior of polymer knots have been analyzed too. Surprisingly, it is found that topological effects fade out very fast with increasing polymer length.