Related papers: Topological Analysis of Linear Polymer Melts

Polymerization and formation of crosslinked polymer networks are important processes in manufacturing, materials fabrication, and in the case of hydrated polymer networks, synthesis of biomedical materials, drug delivery, and tissue…

Polymers are an effective test-bed for studying topological constraints in condensed matter due to a wide array of synthetically-available chain topologies. When linear and ring polymers are blended together, emergent rheological properties…

We have developed a theory of polymer entanglement using an extended Cahn-Hilliard functional, with two extra terms. One is a nonlocal attractive term, operating over mesoscales, which is interpreted as giving rise to entanglement, and the…

Polymers, integral to advancements in high-tech fields, necessitate the study of their thermal conductivity (TC) to enhance material attributes and energy efficiency. The TC of polymers obtained by molecular dynamics (MD) calculations and…

Accurate and efficient prediction of polymer properties is of key importance for polymer design. Traditional experimental tools and density function theory (DFT)-based simulations for polymer property evaluation, are both expensive and…

Here we report on the translocation of folded polymers through nano-pores using molecular dynamic simulations. Two cases are studied; one in which a folded molecule unfolds upon passage and one in which the folding remains intact as the…

For various polymers with different topological structures we numerically evaluate the mean-square radius of gyration and the hydrodynamic radius systematically through simulation. We call polymers with nontrivial topology topological…

We use machine learning algorithms to detect the crystalline phase in undercooled melts in molecular dynamics simulations. Our classification method is based on local conformation and environmental fingerprints of individual monomers. In…

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…

Ring polymers remain a major challenge to our current understanding of polymer dynamics. Experimental results are difficult to interpret because of the uncertainty in the purity and dispersity of the sample. Using both equilibrium and…

Boolean networks have been successfully used in modelling gene regulatory networks. In this paper we propose a reduction method that reduces the complexity of a Boolean network but keeps dynamical properties and topological features and…

Ladder polymers, known for their rigid, ladder-like structures, exhibit exceptional thermal stability and mechanical strength, positioning them as candidates for advanced applications. However, accurately determining their structure from…

Polymers in a melt may be subject to topological constraints, as in the example of unlinked polymer rings. How to do statistical mechanics in the presence of such constraints remains a fundamental open problem. We study the effect of…

Entangled networks of stiff biopolymers exhibit complex dynamic response, emerging from the topological constraints that neighboring filaments impose upon each other. We propose a class of reference models for entanglement dynamics of stiff…

Computing topological invariants in two-dimensional quasicrystals and super-moire matter is a remarkable open challenge, due to the absence of translational symmetry and the colossal number of sites inherent to these systems. Here, we…

We develop a unified scaling framework for the end-position distributions of tethered polymers confined in finite cylindrical geometries. Two observables are analysed: the longitudinal distribution P(x), along the confinement axis, and the…

Developing robust representations of chemical structures that enable models to learn topological inductive biases is challenging. In this manuscript, we present a representation of atomistic systems. We begin by proving that our…

A geometric entropy is defined as the Riemannian volume of the parameter space of a statistical manifold associated with a given network. As such it can be a good candidate for measuring networks complexity. Here we investigate its ability…

A major issue in biology is the understanding of the interactions between proteins. These interactions can be described by a network, where the proteins are modeled by nodes and the interactions by edges. The origin of these protein…

We define bipartite and monopartite relational networks of chemical elements and compounds using two different datasets of inorganic chemical and material compounds, as well as study their topology. We discover that the connectivity between…