Related papers: Large-scale simulation of adhesion dynamics for en…
We probe the temperature dependence of friction at the interface between a glassy poly(methylmethacrylate) lens and a flat substrate coated with a methyl-terminated self-assembled monolayer. The monolayer exhibits density defects which act…
Hyper-viscoelastic polymers have multiple areas of application including aerospace, biomedicine, and automotive. Their mechanical responses are therefore extremely important to understand, particularly because they exhibit strong rate and…
We consider the thermal breakage of a tethered polymer chain of discrete segments coupled by Morse potentials under constant tensile stress. The chain dynamics at the onset of fracture is studied analytically by Kramers-Langer…
Nonequilibrium molecular dynamics simulations are used to study the shear thinning behavior of immiscible symmetric polymer blends. The phase separated polymers are subjected to a simple shear flow imposed by moving a wall parallel to the…
The non-Newtonian behaviors of dense suspensions are central to their use in technological and industrial applications and arise from a network of particle-particle contacts that dynamically adapts to imposed shear. Reported herein are…
We investigate entanglement in a linear chain of $N$ polar molecules coupled by dipole interaction. In our model, nearest neighbour interaction predominate, and we compute entanglement with the help of a two-party correlation entanglement…
We use lattice-Boltzmann molecular dynamics (LBMD) simulations to study the compression of a confined polymer immersed in a fluid and pushed by a large spherical colloid with a diameter comparable to the channel width. We examined the…
Molecular dynamics simulations are used to investigate the conformations of a single polymer chain, represented by the Kremer-Grest bead-spring model, in a solution with a Lennard-Jones liquid as the solvent when the interaction strength…
This research paper comprehensively explores the effects of molecular weight and chain architecture on the interfacial and thermodynamic properties of cyclic and linear polymer blends. Utilizing the Kremer-Grest bead-spring model, the study…
This study investigated, experimentally and numerically, the fracturing behavior of thermoset polymer structures featuring cracks and sharp u-notches. It is shown that, even for cases in which the sharpness of the notch would suggest…
Polymers are among the most important materials in the modern society being found almost in every activity of our daily life. Understanding their chemical and physical properties lead to improvements of their usage. The correlation…
We study long polymer chains in a poor solvent, confined to the space between two parallel hard walls. The walls are energetically neutral and pose only a geometric constraint which changes the properties of the coil-globule (or…
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…
The mechanical properties of a polymeric network containing both crosslinks and sliplinks (entanglements) are studied using a multi-chain Brownian dynamics simulation. We coarse-grain at the level of chain segments connecting consecutive…
Intermolecular forces are known to precipitate adhesion events between solid bodies. Inspired by a macro-scale experiment showing the hysteretic adhesion of a piece of flexible tape over a plastic substrate, we develop here a model of…
In this paper we present simulations of a surface-adsorbed polymer subject to an elongation force. The polymer is modelled by a self-avoiding walk on a regular lattice. It is confined to a half-space by an adsorbing surface with attractions…
Active filament-like systems propelling along their backbone exist across the scales ranging from motor-driven bio-filaments to worms and robotic chains. In macroscopic active filaments such as chain of robots, in contrast to their…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
We simulate the collision of atomic clusters with a weakly attractive surface using molecular dynamics in a regime between soft-landing and fragmentation, where the cluster undergoes large deformation but remains intact. As a function of…
We have carried out a quantitative analysis of the chain packing in polymeric melts using molecular dynamics simulations. The analysis involves constructing Voronoi tessellations in the equilibrated configurations of the polymeric melts. In…