Related papers: Beyond the Static Kuhn Length: Conformational Subs…
Short polymer chains exhibit clear deviations from Gaussian end-to-end distance statistics, yet the molecular mechanism by which Gaussian behavior is recovered in long chains remains unestablished. Atomistic molecular dynamics simulations…
Predicting the macroscopic mechanical behavior of polymeric materials from the micro-structural features has remained a challenge for decades. Existing theoretical models often fail to accurately capture the experimental data, due to…
Taking into account the nonequivalence of fixed-force and fixed-length ensembles in the weak-force regime, equations of state are derived that describe the equilibrium extension or compression of an ideal Gaussian polymer chain in response…
A polymer-chain network is a collection of interconnected polymer-chains, made themselves of the repetition of a single pattern called a monomer. Our first main result establishes that, for a class of models for polymer-chain networks, the…
We study the relaxation dynamics of a coarse-grained polymer chain at different degrees of stretching by both analytical means and numerical simulations. The macromolecule is modelled as a string of beads, connected by anharmonic springs,…
Conformation-dependent design of polymer sequences can be considered as a tool to control macromolecular self-assembly. We consider the monomer unit sequences created via the modification of polymers in a homogeneous melt in accordance with…
One of the major theoretical methods in understanding polymer translocation through a nanopore is the Fokker-Planck formalism based on the assumption of quasi-equilibrium of polymer conformations. The criterion for applicability of the…
We design and synthesize unentangled associative polymers carrying unprecedented high fractions of stickers, up to eight per Kuhn segment, that can form strong pairwise hydrogen bonding of $\sim20k_BT$ without microphase separation. The…
We revisit a model of semiflexible Gaussian chains proposed by Winkler \textit{et al}, solve the dynamics of the discrete description of the model and derive exact algebraic expressions for some of the most relevant dynamical observables,…
Generalization of the Rouse model without any use of the postulates concerning the Gaussian distribution of the vector connecting the ends of segments is advanced. In the initial (in general, nonlinear) Langevin equations, self-averaging…
We extend recent studies of the minimal energy packings of short flexible polymers with hard-core-like repulsions and short-range attractions to include bond-angle interactions with the aim of describing the collapsed conformations of…
Evolving structure and rheology across Kuhn scale interfaces in entangled polymer fluids under flow play a prominent role in processing of manufactured plastics, and have numerous other applications. Quantitative tracking of chain…
We study bond percolation of $N$ non-interacting Gaussian polymers of $\ell$ segments on a 2D square lattice of size $L$ with reflecting boundaries. Through simulations, we find the fraction of configurations displaying {\em no} connected…
We consider flexible branched polymer, with quenched branch structure, and show that its conformational entropy as a function of its gyration radius $R$, at large $R$, obeys, in the scaling sense, $\Delta S \sim R^2/(a^2L)$, with $a$ bond…
A fundamental theory is presented for the mechanical response of polymer networks undergoing large deformation which seamlessly integrates statistical mechanical principles with macroscopic thermodynamic constitutive theory. Our formulation…
We study the stress distribution in a polymer brush material over a range of graft densities using molecular dynamics (MD) simulations and theory. Flexible polymer chains are treated as beads connected by nonlinear springs governed by a…
A reasonably accurate representation of a polymer chain is provided by beads connected with rods, or stiff, inextensible springs that mimic a single Kuhn step. Due to high computational cost, coarse-grained bead-spring models are used in…
The folding transition of single, long semiflexible polymers was studied with special emphasis on the chain length effect using Monte Carlo simulations. While a relatively short chain (10-25 Kuhn segments) undergoes a large discrete…
Semiflexible macromolecules in dilute solution under very good solvent conditions are modeled by self-avoiding walks on the simple cubic lattice ($d=3$ dimensions) and square lattice ($d=2$ dimensions), varying chain stiffness by an energy…
We study dynamical correlation functions in the random-field Heisenberg chain, which probes the relaxation times at different length scales. Firstly, we show that the relaxation time associated with the dynamical imbalance (examining the…