Related papers: Temperature dependence of the slip length in polym…
We study shear yielding and steady state flow of glassy materials with molecular dynamics simulations of two standard models: amorphous polymers and bidisperse Lennard-Jones glasses. For a fixed strain rate, the maximum shear yield stress…
The direct numerical simulation of compressible fully developed turbulent Couette flow between two parallel plates with equal temperatures moving in opposite directions with some velocity was performed. The algorithm was tested on well…
The conventional boundary conditions at the interface between two flowing liquids include continuity of the tangential velocity. We have tested this assumption with molecular dynamics simulations of Couette and Poiseuille flows of…
We perform molecular dynamics simulations of an idealized polymer melt surrounding a nanoscopic filler particle to probe the effects of a filler on the local melt structure and dynamics. We show that the glass transition temperature $T_g$…
We present results of temperature dependent measurements of dynamics of micellar nanoparticle - polymer composites of fixed volume fraction and variable polymer chain grafting density. For nanoparticles with lower grafting density we…
Molecular dynamics simulations are used to investigate the influence of molecular-scale surface roughness on the slip behavior in thin liquid films. The slip length increases almost linearly with the shear rate for atomically smooth rigid…
The conductivity $\sigma$ and carrier density $n$ of the conducting polymer polyaniline were investigated by changing the concentration $x$ of a secondary dopant, meta-cresol. We found that $\sigma$ changes by four orders of magnitude…
We construct a coarse-grained molecular dynamics model based on poly(ethylene oxide) and lithium bis-(trifluoromethane)sulfonimide salt to examine the combined effects of temperature and salt concentration on the transport properties. Salt…
Thin polymer films have striking dynamical properties that differ from their bulk counterparts. With the simple geometry of a stepped polymer film on a substrate, we probe mobility above and below the glass transition temperature…
In the framework of the suggested in [arxiv:1803.08247 [cond-mat.mtrl-sci]] statistical theory of the equilibrium flow stress, including yield strength, ${\sigma}_y$, of polycrystalline materials under quasi-static (in case of tensile…
To study the cooling behavior and the glass transition of polymer melts in bulk and with free surfaces a coarse-grained weakly semi-flexible polymer model is developed. Based on a standard bead spring model with purely repulsive…
The influence of periodic and random surface textures on the flow structure and effective slip length in Newtonian fluids is investigated by molecular dynamics (MD) simulations. We consider a situation where the typical pattern size is…
Wetting and drying phenomena are studied for flexible and semiflexible polymer solutions via coarse-grained molecular dynamics simulations and density functional theory calculations. The study is based on the use of Young's equation for the…
Describing the dynamics and thermodynamics of amorphous materials near the glass transition is a major challenge in soft-matter physics and polymer engineering. Here, we show that the dependence of the dielectric alpha-relaxation time on…
We present Molecular Dynamics simulations of the thermal glass transition in a dense model polymer liquid. We performed a comparative study of both constant volume and constant pressure cooling of the polymer melt. Great emphasis was laid…
The heat flux across a nanowire is computed based on the Guyer-Krumhansl equation. Slip conditions with a slip length depending on both temperature and nanowire radius are introduced at the outer boundary. An explicit expression for the…
The aging behavior of polymer glass, poly(methyl methacrylate), has been investigated through the measurement of ac dielectric susceptibility ata fixed frequency after a temperature shift $\Delta T$ ($\le $ 20 K)between two temperatures,…
The effect of interfacial slip on steady-state and time-periodic flows of monatomic liquids is investigated using non-equilibrium molecular dynamics simulations. The fluid phase is confined between atomically smooth rigid walls, and the…
The dynamic properties of fluid, including density, surface tension, diffusivity and viscosity, are temperature-dependent and can significantly influence the flow dynamics of mesoscopic non-isothermal systems. To capture the correct…
Surface tension-driven flow techniques have recently emerged as an efficient means of shedding light into the rheology of thin polymer films. Motivated by experimental and theoretical approaches in films bearing a varying surface…