Related papers: Simulation of Entangled Polymer Solutions
Simulations are used to examine the microscopic origins of strain hardening in polymer glasses. While traditional entropic network models can be fit to the total stress, their underlying assumptions are inconsistent with simulation results.…
Blends of polymers of different topologies, such as ring and supercoiled, naturally occur in biology and often exhibit emergent viscoelastic properties coveted in industry. However, due to their complexity, along with the difficulty of…
Entanglement membrane theory is an effective coarse-grained description of entanglement dynamics and operator growth in chaotic quantum many-body systems. The fundamental quantity characterizing the membrane is the entanglement line…
We present computer simulations of a dynamic Monte Carlo algorithm for polymer chains on the FCC lattice which takes explicitly into account the possibility to overcome topological constraints by controlling the rate at which nearby polymer…
Solutions of semiflexible polymers confined by repulsive planar walls are studied by density functional theory and Molecular Dynamics simulations, to clarify the competition between the chain alignment favored by the wall and the depletion…
We study a heteropolymer model with random contact interactions introduced some time ago as a simplified model for proteins. The model consists of self-avoiding walks on the simple cubic lattice, with contact interactions between nearest…
What entanglement is present in naturally occurring physical systems at thermal equilibrium? Most such systems are intractable and it is desirable to study simple but realistic systems which can be solved. An example of such a system is the…
We analyze static properties of a strongly confined semiflexible polymer, i.e. either trapped in a closed space or compressed by external forces, in an athermal solvent. Like a flexible polymer case, we can resort to an analogy with the…
We simulate entangled linear polymers in free-standing thin film geometries where the confining dimension is on the same scale or smaller than the bulk chain dimensions. We compare both film-averaged and layer-resolved, spatially…
We perform equilibrium computer simulations of a two-dimensional pinned flexible polymer exposed to a quenched disorder potential consisting of hard disks. We are especially interested in the high-density regime of the disorder, where…
An efficient technique to simulate turbulent particle-laden flow at high mass loadings within the four-way coupled simulation regime is presented. The technique implements large eddy simulation, discrete phase simulation, a deterministic…
We perform simulations to compute the effective potential between the centers-of-mass of two polymers with reversible bonds. We investigate the influence of the topology of the unbonded precursor (linear or ring) and the specific sequence…
We present an approach to characterize genuine multiparticle entanglement using appropriate approximations in the space of quantum states. This leads to a criterion for entanglement which can easily be calculated using semidefinite…
We analyze the nonequilibrium dynamics of single inextensible semiflexible biopolymers as stretching forces are applied at the ends. Based on different (contradicting) heuristic arguments, various scaling laws have been proposed for the…
We propose new polymer models for Monte Carlo simulation and apply them to a polymer chain confined in a relatively thin box which has both curved and flat sides, and show that either an ideal or an excluded-volume chain spends more time in…
The non-linear stress-strain relation for crosslinked polymer networks is studied using molecular dynamics simulations. Previously we demonstrated the importance of trapped entanglements in determining the elastic and relaxational…
A narrow Gaussian excluded volume potential, which tends to a delta-function repulsive potential in the limit of a width parameter d* going to zero, has been used to examine the universal consequences of excluded volume interactions on the…
We introduce a framework for model reduction of chain models for dissipative particle dynamics (DPD) simulations, where the characteristic size of the chain, pressure, density, and temperature are preserved. The proposed methodology reduces…
We present an extensive analysis of the relaxation dynamics of entangled linear polymer melts via long-time molecular dynamics simulations of a generic bead-spring model. We study the mean-squared displacements, the autocorrelation function…
We propose a theoretical approach to quantitatively account for the role of entanglement in the nucleation of polymer melts, which is the unique feature of polymer differentiated from small molecules. By performing molecular dynamics…