Momentary configurations of long polymers at thermal equilibrium usually deviate from spherical symmetry and can be better described, on average, by a prolate ellipsoid. The asphericity and nature of asphericity (or prolateness) that describe these momentary ellipsoidal shapes of a polymer are determined by specific expressions involving the three principal moments of inertia calculated for configurations of the polymer. Earlier theoretical studies and numerical simulations have established that as the length of the polymer increases, the average shape for the statistical ensemble of random configurations asymptotically approaches a characteristic universal shape that depends on the solvent quality. It has been established, however, that these universal shapes differ for linear, circular, and branched chains. We investigate here the effect of knotting on the shape of cyclic polymers modeled as random isosegmental polygons. We observe that random polygons forming different knot types reach asymptotic shapes that are distinct from the ensemble average shape. For the same chain length, more complex knots are, on average, more spherical than less complex knots.

ABSTRACT. We present new computations of approximately length-minimizing polygons with fixed thickness. These curves model the centerlines of "tight" knotted tubes with minimal length and fixed circular cross-section. Our curves approximately minimize the ropelength (or quotient of length and thickness) for polygons in their knot types. While previous authors have minimized ropelength for polygons using simulated annealing, the new idea in our code is to minimize length over the set of polygons of thickness at least one using a version of constrained gradient descent.We rewrite the problem in terms of minimizing the length of the polygon subject to an infinite family of differentiable constraint functions. We prove that the polyhedral cone of variations of a polygon of thickness one which do not decrease thickness to first order is finitely generated, and give an explicit set of generators. Using this cone we give a first-order minimization procedure and a Karush-Kuhn-Tucker criterion for polygonal ropelength criticality.Our main numerical contribution is a set of 379 almost-critical knots and links, including all prime knots with ten and fewer crossings and all prime links with nine and fewer crossings. For links, these are the first published ropelength figures, and for knots they improve on existing figures. We give new maps of the self-contacts of these knots and links, and discover some highly symmetric tight knots with particularly simple looking self-contact maps.