Related papers: Multi-chain slip-spring simulations with various s…
Multiscale simulation methods have been developed based on the local stress sampling strategy and applied to three flow problems with different difficulty levels: (a) general flow problems of simple fluids, (b) parallel (one-dimensional)…
In this study we have investigated into the entanglement effect and crosslinking effect in long-chain SBR rubber polymer system to model the mechanical hyperelastic behavior. The discussed methodologies are developed by a dissipative…
Understanding the dynamics of drops on polymer-coated surfaces is crucial for optimizing applications such as self-cleaning materials or microfluidic devices. While the static and dynamic properties of deposited drops have been well…
The slip phenomena in thin polymer films confined by either flat or periodically corrugated surfaces are investigated by molecular dynamics and continuum simulations. For atomically flat surfaces and weak wall-fluid interactions, the shear…
The motion of soft-glassy materials (SGM) in a confined geometry is strongly impacted by surface roughness. However, the effect of the spatial distribution of the roughness remains poorly understood from a more quantitative viewpoint. Here…
We study two types of intrinsic uncertainties, statistical errors and system size effects, in estimating shear viscosity via equilibrium molecular dynamics simulations and compare them with the corresponding uncertainties in evaluating the…
Various experiments have found a boundary slip in hydrophobic microchannel flows, but a consistent understanding of the results is still lacking. While Molecular Dynamics (MD) simulations cannot reach the low shear rates and large system…
We investigate with numerical simulations the molecular origin of viscosity in melts of flexible and semiflexible oligomer rings in comparison to corresponding systems with linear chains. The strong increase of viscosity with ring stiffness…
Using non-equilibrium Brownian dynamics computer simulations, we have investigated the steady state statistics of a polymer chain under three different shear environments: i) linear shear flow in the bulk (no walls), ii) shear vorticity…
Polydisperse gas-solid flows, which is notoriously difficult to model due to the complex gas-particle and particle-particle interactions, are widely encountered in industry. In this article, a refined kinetic theory for polydisperse flow is…
Point defects in real crystals at finite temperatures are inevitable. Their dynamics severely influence the mechanical properties of crystals under shear giving rise to nonlinear effects such as ductility. Therefore, it is crucial to…
Materials are often heterogeneous at various length scales, with variations in grain structure, defects, and composition which has a strong influence on the emergent macroscopic plastic behavior. In particular, heterogeneities lead to…
We consider a model of a Rouse polymer extended by the mechanism of active loop extrusion. The model is based on a kinetic equation that is valid provided that the extrusion rate is high enough and the resulting loop ensemble is…
Computer simulations of bi-continuous two-phase fluids with intersparsed dumbbells show that, unlike rigid colloids, soft dumbbells do not lead to arrested coarsening. However, they significantly alter the curvature dynamics of the…
We study the two-dimensional (2D) shear flow of amorphous solids within variants of an elastoplastic model, paying particular attention to spatial correlations and time fluctuations of, e.g., local stresses. The model is based on the local…
The interplay of inertia and elasticity is shown to have a significant impact on the transport of filamentary objects, modelled by bead-spring chains, in a two-dimensional turbulent flow. We show how elastic interactions amongst inertial…
Concentrated suspensions may shear-thin when the suspended particles form planar sheets that slide over one another with less friction than if the particles are randomly distributed. In a na\"ive model the suspension is described by a mean…
Despite the recent interest in the discontinuous shear-thickening (DST) behaviour, few computational works tackle the rich hydrodynamics of these fluids. In this work, we present the first implementation of a microstructural DST model in…
The properties of polymer liquids on hard and soft substrates are investigated by molecular dynamics simulation of a coarse-grained bead-spring model and dynamic single-chain-in-mean-field (SCMF) simulations of a soft, coarse-grained…
Polymer melts with chains undergoing reversible crosslinking have distinctively favorable dynamic properties, e.g., self healing and reprocessability. In these situations there are two relevant elementary time scales: the segmental and the…