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Polymer melts undergoing large deformation by uniaxial elongation are studied by molecular dynamics simulations of bead-spring chains in melts. Applying a primitive path analysis to strongly deformed polymer melts, the role of topological…
The effect of different Monte Carlo move sets on the the folding kinetics of lattice polymer chains is studied from the geometry of the conformation-network. The networks have the characteristics of small- world. The Monte Carlo move, rigid…
We construct a tractable model to describe the rate at which a knotted polymer is ejected from a spherical capsid via a small pore. Knots are too large to fit through the pore and must reptate to the end of the polymer for ejection to…
Knotted and tangled structures frequently appear in physical fields, but so do mechanisms for untying them. To understand how this untying works, we simulate the behavior of 1,458 superfluid vortex knots of varying complexity and scale in…
A knot is an an embedding of a circle into three-dimensional space. We say that a knot is unknotted if there is an ambient isotopy of the embedding to a standard circle. By representing knots via planar diagrams, we discuss the problem of…
We study the dynamics of a single chain polymer confined to a two dimensional cell. We introduce a kinetically constrained lattice gas model that preserves the connectivity of the chain, and we use this kinetically constrained model to…
We study topological properties of random metric spaces which arise by Lambda-coalescents. These are stochastic processes, which start with an infinite number of lines and evolve through multiple mergers in an exchangeable setting. We show…
The tube model is a central concept in polymer physics, and allows to reduce the complex many-filament problem of an entangled polymer solution to a single filament description. We investigate the probability distribution function of…
Large scale molecular dynamics simulations on graphic processing units (GPUs) are employed to study the scaling behavior of ring polymers with various topological constraints in melts. Typical sizes of rings containing $3_1$, $5_1$ knots…
The classification of electron systems according to their topology has been at the forefront of condensed matter research in recent years. It has been found that systems of the same symmetry, previously thought of as equivalent, may in fact…
Knots are deeply entangled with every branch of science. One of the biggest open challenges in knot theory is to formalise a knot invariant that can unambiguously and efficiently distinguish any two knotted curves. Additionally, the…
Self-avoiding polymers in strictly two-dimensional ($d=2$) melts are investigated by means of molecular dynamics simulation of a standard bead-spring model with chain lengths ranging up to N=2048. % The chains adopt compact configurations…
The statistical properties of random lattice knots, the topology of which is determined by the algebraic topological Jones-Kauffman invariants was studied by analytical and numerical methods. The Kauffman polynomial invariant of a random…
We describe a new algorithm, the reflection method, to generate off-lattice random walks of specified, though arbitrarily large, thickness in $\mathbb{R}^3$ and prove that our method is ergodic on the space of thick walks. The data…
Assuming Gaussian chain statistics along the chain contour, we generate by means of a proper fractal generator hyperbranched polymer trees which are marginally compact. Static and dynamical properties, such as the radial intrachain pair…
We introduce several bilocal algorithms for lattice self-avoiding walks that provide reasonable models for the physical kinetics of polymers in the absence of hydrodynamic effects. We discuss their ergodicity in different confined…
The growing skill in the synthesis processes of new materials has intensified the interest in exploring the properties of systems modeled by more complex lattices. Two-dimensional super-honeycomb lattices, have been investigated in metallic…
Through extensive Monte Carlo simulations, we systematically study the effect of chain stiffness on the packing ability of linear polymers composed of hard spheres in extremely confined monolayers, corresponding effectively to 2D films.…
We study scale-invariant geometric quantities associated with embedded closed curves in Euclidean three-space, with an emphasis on their behavior under optimization within a fixed knot type. Given a Euclidean-invariant and scale-covariant…
We propose a framework for the connection between local symmetries of discrete Hamiltonians and the design of compact localized states. Such compact localized states are used for the creation of tunable, local symmetry-induced bound states…