Related papers: Healing of polymer interfaces: Interfacial dynamic…
Molecular dynamics simulations of a short-chain polymer melt between two brush-covered surfaces under shear have been performed. The end-grafted polymers which constitute the brush have the same chemical properties as the free chains in the…
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…
Flexible electronic systems such as roll up displays, wearable devices etc. promise exciting possibilities that could change the way humans interact with the environment. However, they suffer from poor reliability of interconnects and…
Thin films made of deformable micro- and nano-units, such as biological membranes, polymer interfaces, and particle-laden liquid surfaces, exhibit a complex behavior during drying, with consequences for various applications like wound…
We present results from molecular dynamics simulations of strictly two-dimensional (2D) polymer melts and thin polymer films in a slit geometry of thickness of the order of the radius of gyration. We find that the dynamics of the 2D melt is…
We report molecular dynamics simulation results on the equilibrium properties of polymer thin films adsorbed onto flat and curved substrates. We first systematically determine the contact angle of polymer droplets on flat substrates as a…
Crumpling of a thin film leads to a unique stiff yet lightweight structure. The stiffness has been attributed to a complex interplay between four basic elements - smooth bends, sharp folds, localized points (developable cones), and…
We visualize entanglements in polymer melts using molecular dynamics simulation. A bead at an entanglement interacts persistently for long times with the non-bonded beads (those excluding the adjacent ones in the same chain). The…
Glassy polymer melts such as the plastics used in pipes, structural materials, and medical devices are ubiquitous in daily life. They accumulate damage over time due to their use, which limits their functionalities and demands periodic…
We study the effect of surface fields on the interfacial properties of a binary polymer melt confined between two parallel walls. Each wall attracts a different component of the blend by a non-retarded van der Waals potential. An interface…
The formation of chain-folded structures from the melt is observed in molecular dynamics simulations resembling the lamellae of polymer crystals. Crystallization and subsequent melting temperatures are related linearly to the inverse…
This paper reviews recent Monte Carlo simulation studies of the glassy behavior in thin polymer films. The simulations employ a version of the bond-fluctuation lattice model, in which the glass transition is driven by the competition…
The coupled dynamics of entangled polymers which span a broad time and length scales govern the unique viscoelastic properties of polymers. To follow chain mobility by numerical simulations from the intermediate Rouse and reptation regimes…
We examine the thermally-induced fracture of an unstrained polymer chain of discrete segments coupled by an anharmonic potential by means of Molecular Dynamics simulation with a Langevin thermostat. Cases of both under- and over-damped…
We study theoretically situations where competition arises between an interdiffusion process and a cross-linking chemical reaction at interfaces between pieces of the same polymer material. An example of such a situation is observable in…
Achieving damage tolerance in composite materials remains a central challenge in materials science. Conventional strategies often rely on filler incorporation or chemical modification, which can limit energy dissipation and constrain…
The dynamic and static properties of a supercooled (non-entangled) polymer melt are investigated via molecular dynamics (MD) simulations. The system is confined between two completely smooth and purely repulsive walls. The wall-to-wall…
Microgels are soft colloidal particles constituted by cross-linked polymer networks with a high potential for applications. In particular, after adsorption at a fluid interface, interfacial tension provides two-dimensional (2D) confinement…
Self-healing polymers crosslinked by solely reversible bonds are intrinsically weaker than common covalently crosslinked networks. Introducing covalent crosslinks into a reversible network would improve mechanical strength. It is…
Simulations are used to examine the microscopic origins of strain hardening in polymer glasses. While traditional entropic network models can be fit to the total stress, their underlying assumptions are inconsistent with simulation results.…