相关论文: Individual Polymer Chain Dynamics in an Entangled …
We use nonequilibrium molecular dynamics simulations to verify recent tube-model predictions that associative polymer networks exhibit broad stretch fluctuations during elongational flow. Simulations further show that these fluctuating…
Single-chain elasticity of polyethylene at $\theta$ point up to 90% of stretching with respect to its contour length is computed by Monte-Carlo simulation of an atomistic model in continuous space. The elasticity law together with the…
A thermodynamically related model is developed for describing elastic rubber-like behavior of amorphous and crystallizing polymers and demonstrated on example of simple extension. Both the “entropic” and “energetic”…
We apply monomer-resolved computer simulations of supercoiled ring polymers under shear, taking full account of the hydrodynamic interactions, accompanied, in parallel, by simulations in which these are switched off. The combination of…
In this paper we establish a new efficient method for simulating polymer-solvent systems which combines a lattice Boltzmann approach for the fluid with a continuum molecular dynamics (MD) model for the polymer chain. The two parts are…
Random packings of granular chains are presented as a model polymer system to investigate the contribution of entanglements to strain-stiffening in the absence of Brownian motion. The chain packings are sheared in triaxial compression…
In this study, the OpenFOAM platform, based on the finite volume method, is applied to investigate the two-dimensional viscoelastic flow past a circular cylinder. The FENE-P model, which considers the bounded elongation of polymer…
Reptation theory has been highly successful in explaining the unusual material properties of entangled polymer solutions. It reduces the complex many-body dynamics to a single-polymer description where each polymer is envisaged to be…
We develop a general analysis of the diffusive dynamics of polydisperse polymers in the presence of chemical potential gradients, within the context of the tube model (with all species entangled). We obtain a set of coupled dynamical…
The present paper investigates the extension behavior of a wormlike chain with varied persistence length under the confinement of a cylindrical tube. Based on Odijk theory of a confined polymer chain, we have developed a theory which can…
Entangled polymers are deformed by a strong shear flow. The shape of the polymer, called the form factor, is measured by small angle neutron scattering. However, the real-space molecular structure is not directly available from the…
Active polymers possess numerous unique properties that are quite different from those observed in the system of small active molecule due to the intricate interplay between their activity and topological constraints. This study focuses on…
We employ computer simulations to study the dynamics of a self-propelled spherical tracer particle in a viscoelastic medium, made of a long polymer chain. Here, the interplay between viscoelasticity, stickiness, and activity…
Dimerization and subsequent aggregation of polymers and biopolymers often occur under nonequilibrium conditions. When the initial state of the polymer is not collapsed or the final folded native state, the dynamics of dimerization can…
We employ mesoscopic simulations to study active polymers in a solvent via multi-particle collision dynamics. We investigate linear chains in which either the head or tail monomer exerts an active force, directed away from or towards its…
To predict flow behavior of entangled polymer melt, we have developed multiscale simulation composed of Lagrangian fluid particle simulation and coarse-grained polymer dynamics simulation. We have introduced a particle deformation in the…
We develop topological methods for characterizing the relationship between polymer chain entanglement and bulk viscoelastic responses. We introduce generalized Linking Number and Writhe characteristics that are applicable to open linear…
We consider dynamics of an isolated polymer chain with a chemically active end-bead on a 2D solid substrate containing immobile, randomly placed chemically active sites (traps). For a particular situation when the end-bead can be…
A formula of steady shear viscosity is derived by introducing a model to describe the dynamics of physically cross-linked network (physical gel), and successfully analyzes the shear-thickening behavior observed in HEUR aqueous solutions by…
The non-equilibrium structural and dynamical properties of semiflexible polymers confined to two dimensions are investigated by molecular dynamics simulations. Three different scenarios are considered: The force-extension relation of…