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We employ a three-dimensional molecular dynamics to simulate translocation of a polymer through a nanopore driven by an external force. The translocation is investigated for different three pore diameter and two different external forces.…
Molecular dynamics simulations are used to study a unique expanded jammed state. Tension transforms many glassy polymers from a dense glass to a network of fibrils and voids called a craze. Entanglements between polymers and interchain…
We present an analysis of a partially directed walk model of a polymer which at one end is tethered to a sticky surface and at the other end is subjected to a pulling force at fixed angle away from the point of tethering. Using the kernel…
We study the structural and dynamical mechanisms of reinforcement of a polymer nanocomposite (PNC) via coarse-grained molecular dynamics simulations. In a regime of strong polymer-filler interactions, the stress at failure of the PNC is…
Theoretical analyses and experiments have been carried out to investigate fracture behavior of glassy polymers. Our birefringence measurements quantify the local stress buildup at cut tip during different stages of drawing. Based on…
We study theoretically and by means of molecular dynamics (MD) simulations the generation of mechanical force by grafted polyelectrolytes in an external electric field, which favors its adsorption on the grafting plane. The force arises in…
We study analytically a model of a two dimensional, partially directed, flexible or semiflexible polymer, attached to an attractive wall which is perpendicular to the preferred direction. In addition, the polymer is stretched by an…
The interaction of flexible polymers with fluid flows leads to a number of intriguing phenomena observed in laboratory experiments, namely drag reduction, elastic turbulence and heat transport modification in natural convection, and is one…
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 examine the ejection of an initially strongly confined flexible polymer from a spherical capsid through a nanoscale pore. We use molecular dynamics for unprecedentedly high initial monomer densities. We show that the time for an…
Using molecular dynamics simulations we examine the dynamics of a family of model polymers with varying chain length and torsional potential barriers. We focus on features of the dynamics of polymers that are seen experimentally but absent…
The mechanisms underlying chemifriction, i.e. the contribution of interfacial bonding to friction in defected twisted graphene interfaces are revealed using fully atomistic machine-learning molecular dynamics simulations. This involves…
We consider the force on the end of a polymer chain being pulled through a network at velocity $v$, using computer simulations. We develop algorithms for measuring the force on the end of the chain using lattice models of polymers. Our…
Particularly for aneutronic fusion schemes, it is advantageous to manipulate the fuel species differently from one another, as well as expel ash promptly. The ponderomotive effect can be used to selectively manipulate particles. It is…
An innovative method is proposed to generate configurations of coarse grained models for polymer melts. This method, largely inspired by chemical ``radical polymerization'', is divided in three stages: (i) nucleation of radicals (reacting…
We study the effect of spatial confinement on the strength of propulsive diffusiophoretic forces acting on a particle that generates density gradients by exploiting the chemical free energy of its environment. Using a recently proposed…
The flow of fluids in channels, pipes or ducts, as in any other wall-bounded flow (like water along the hulls of ships or air on airplanes) is hindered by a drag, which increases many-folds when the fluid flow turns from laminar to…
Using dynamical density functional theory we calculate the speed of solidification fronts advancing into a quenched two-dimensional model fluid of soft-core particles. We find that solidification fronts can advance via two different…
The micromechanics of a variety of systems experiencing a structural arrest due to their high density could be unified by a thermodynamic framework governing their approach to 'jammed' configurations. The mechanism of supporting an applied…
The mechanical performance of reinforced composites is strongly influenced at different scales by the stress transferred at the matrix-fibre interfaces and at any surface where material discontinuity occurs. In particular, the mechanical…