Related papers: Multiscale Simulation of History Dependent Flow in…
Hydrodynamic slippage plays a crucial role in the flow dynamics of thin polymer films, as recently shown by the analysis of the profiles of liquid fronts. For long-chained polymer films it was reported that a deviation from a symmetric…
Molecular dynamics simulations were performed for a polymer melt. In quiescent states, the inter-chain interaction energy supported by each particle takes relatively large values persistently for long times if the particle is close to an…
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…
The long time dynamics of polymeric materials has been extensively studied in the past through various experimental techniques and computer simulations. While computer simulations typically treat generic, simplified models, experiments deal…
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…
Equilibration of polymer melts containing highly entangled long polymer chains in confinement or with free surfaces is a challenge for computer simulations. We approach this problem by first studying polymer melts based on the soft-sphere…
This work investigates the effects of tangent polar activity on the conformational and dynamic properties of entangled polymer melts through Langevin molecular dynamics simulations. We examine systems composed of all self-propelled,…
Shear flow is known to induce huge density fluctuations in otherwise clear and uniform polymer solutions. This effect is rooted in the elasticity of the entangled polymer network, and can span distances over a thousand chains wide. It has…
We examine entanglements using monomer contacts between pairs of chains in a Brownian-dynamics simulation of a polymer melt. A map of contact positions with respect to the contacting monomer numbers (i,j) shows clustering in small regions…
Nonlinear extensional flows are common in polymer processing but remain challenging theoretically because dramatic stretching of chains deforms the entanglement network far from equilibrium. Here, we present coarse-grained simulations of…
A new computational framework for the simulation of turbulent flow through complex objects and along irregular boundaries is presented. This is motivated by the application of metal foams in compact heat-transfer devices, or as catalyst…
We perform kinetic Monte Carlo simulations of flow-induced nucleation in polymer melts with an algorithm that is tractable even at low undercooling. The configuration of the non-crystallized chains under flow is computed with a recent…
Based on non-equilibrium molecular dynamics simulations of entangled polymer melts, a recent Letter [Phys. Rev. Lett. $\textbf{121}$, 047801 (2018), arXiv:1806.09509] claims that the rising extensional stress is quantitatively consistent…
Slug flows are a typical intermittent two-phase flow pattern that can occur in submarine pipelines connecting the wells to the production facility and that is known to cause undesired consequences. In this context, computational fluid…
Polymer dynamics in a turbulent flow is a problem spanning several orders of magnitude of length and time scales. A microscopic simulation covering all those scales from the polymer segment to the inertial scale of turbulence seems…
In addition to the terminal flow (the region I) and the shear thinning (the region II), we discover two new flow regions in capillary flow at the wall stress higher than the plateau modulus of the polymer. The region III violates the…
The classical rheological theories of entangled polymeric liquids are built upon two pillars: Gaussian statistics of entanglement strands and the assumption that the stress arises exclusively from the change of intramolecular configuration…
We study stress relaxation in bi-disperse entangled polymer solutions. Shorter chains embedded in a majority of longer ones are known to be oriented by coupling to them. We analyze the mechanism for this both by computer simulation and…
A theoretical model is developed for predicting dynamic polymer depletion effects under the influence of fluid flow. The results are established by combining the two-fluid model and the self-consistent field theory. We consider a uniform…
Hybrid molecular dynamics/Monte Carlo simulations used to study melts of unentangled, thermoreversibly associating supramolecular polymers. In this first of a series of papers, we describe and validate a model that is effective in…