Related papers: Mechanical Forces Quench Frontal Polymerization: E…
The kinetic process of mechanical amorphization plays a central role in tailoring material properties. Therefore, a quantitative understanding of how this process depends on loading parameters is critical for optimizing mechanical…
The transport coefficients of dense polymeric fluids are approximately calculated from the microscopic intermolecular forces. The following finite molecular weight effects are discussed within the Polymer-Mode-Coupling theory (PMC) and…
Polymeric materials that couple deformation and electrostatics have the potential for use in soft sensors and actuators with potential applications ranging from robotic, biomedical, energy, aerospace and automotive technologies. In contrast…
The results obtained from molecular dynamics simulations of the friction at an interface between polymer melts and weakly attractive crystalline surfaces are reported. We consider a coarse-grained bead-spring model of linear chains with…
Force induced stretching of polymers is important in a variety of contexts. We have used theory and simulations to describe the response of homopolymers, with $N$ monomers, to force ($f$) in good and poor solvents. In good solvents and for…
The effect of ring stiffness and pressure on the glassy dynamics of a thermal assembly of two-dimensional ring polymers is investigated using extensive coarse-grained molecular dynamics simulations. In all cases, dynamical slowing down is…
A high-pressure hydrogen micromix combustor has been investigated using direct numerical simulation with detailed chemistry to examine the flame structure and stabilisation mechanism. The configuration of the combustor was based on the…
We investigate the evolution of interfaces among phases of the interstellar medium with different temperature. It is found that, for some initial conditions, the dynamical effects related to conductive fronts are very important even if…
We have developed a new multiscale simulation technique to investigate history-dependent flow behavior of entangled polymer melt, using a smoothed particle hydrodynamics simulation with microscopic simulators that account for the dynamics…
A device is investigated that continuously and directly converts light into mechanical energy, using polymers and photodissociation. A polymer brush tethered to a surface, is brought into contact with a parallel plate a small distance above…
Premixed flames propagating in horizontal tubes are observed to take on shape convex towards the fresh mixture, which is commonly explained as a buoyancy effect. A recent rigorous analysis has shown, on the contrary, that this process is…
The process of force generation by the growth of biopolymers is simulated via a Langevin-dynamics approach. The interaction forces are taken to have simple forms that favor the growth of straight fibers from solution. The force-velocity…
Solutions of semiflexible polymers confined by repulsive planar walls are studied by density functional theory and Molecular Dynamics simulations, to clarify the competition between the chain alignment favored by the wall and the depletion…
The non-equilibrium structural and dynamical properties of semiflexible polymers confined to two dimensions are investigated by molecular dynamics simulations. Three different scenarios are considered: The force-extension relation of…
In our original article (Phys. Chem. Chem. Phys., 2012, 14, 60446053) a convergence problem resulted in an averaging error in computing the entropy from a set of Wang-Landau Monte-Carlo simulations. Here we report corrected results for the…
Dense particulate suspensions can not only increase their viscosity and shear thicken under external forcing, but also jam into a solid-like state that is fully reversible when the force is removed. An impact on the surface of a dense…
An elastic membrane that is forced to reside in a container smaller than its natural size will deform and, upon further volume reduction, eventually crumple. The crumpled state is characterized by the localization of energy in a complex…
This paper presents a study of the polymer-filler interfacial effects on filler dispersion and mechanical reinforcement in Polystyrene (PS) / silica nanocomposites by direct comparison of two model systems: un-grafted and PS-grafted silica…
An analysis of glass formation for polymer melts that are diluted by structured molecular additives is derived by using the generalized entropy theory, which involves a combination of the Adam-Gibbs model and the direct computation of the…
It is shown here that fracture after a brief plastic strain, typically of a few percents, is a necessary consequence of the polycrystalline nature of the materials. The polycrystal undergoing plastic deformation is modeled as a flowing…