Related papers: Vibrational dynamics of solid poly(ethylene oxide)
Monte Carlo simulations of mono-- and polydisperse two--dimensional crystals are reported. The particles in the studied system, interacting through hard--core repulsive Yukawa potential, form a solid phase of hexagonal lattice. The elastic…
We study energy minimized configurations of amorphous solids with a simple shear degree of freedom. We show that the low-frequency regime of the vibrational density of states of structural glass formers is crucially sensitive to the…
Vibrational spectra and normal modes of mechanically stable particle packings in three dimensions are analyzed over a range of compressions, from near the jamming transition, where the packings lose their rigidity, to far above it. At high…
We investigate the influence of morphology and size on the vibrational properties of disordered clusters of colloidal particles with attractive interactions. From measurements of displacement correlations between particles in each cluster,…
This paper describes a method to do ab initio molecular dynamics in electronically excited systems within the random phase approximation (RPA). Using a dynamical variational treatment of the RPA frequency, which corresponds to 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…
A stellar hydrodynamic pulsation model has been combined with a SiO maser model in an attempt to calculate the temporal variability of SiO maser emission in the circumstellar envelope (CE) of a model AGB star. This study investigates…
We conduct experiments on two-dimensional packings of colloidal thermosensitive hydrogel particles whose packing fraction can be tuned above the jamming transition by varying the temperature. By measuring displacement correlations between…
The role of vibrational excitation of a single mode in the scattering of methane is studied by wave packet simulations of oriented CH4 and CD4 molecules from a flat surface. All nine internal vibrations are included. In the translational…
The interaction of polymers with small-scale velocity gradients can trigger a coil-stretch transition in the polymers. We analyze this transition within a direct numerical simulation of shear turbulence with an Oldroyd-B model for the…
Longitudinal contact-based vibrations of colloidal crystals with a controlled layer thickness are studied. These crystals consist of 390 nm diameter polystyrene spheres arranged into close packed, ordered lattices with a thickness of one to…
The ground and excited vibrational states for the three hydrogen isotopes on the Pd(111) surface have been calculated. Notable features of these states are the high degree of anharmonicity, which is most prominently seen in the weak…
All-atom molecular dynamics simulations of an elastohydrodynamic lubrication oil film are performed to study the effect of pressure. Fluid molecules of n-hexane are confined between two solid plates under a constant normal force of 0.1--8.0…
Entangled materials offer attractive structural features including tensile strength and large deformations, combined with infinite assembly and disassembly capabilities. How the geometry of individual particles governs entanglement, and in…
The shape of a polymer plays an important role in determining its interactions with other molecules and with the environment, and is in turn affected by both of them. As a consequence, in the literature the shape properties of a chain in…
The macroscopic properties of polymeric fluids are inherited from the material properties of the fibers embedded in the solvent. The behavior of such passive fibers in flow has been of interest in a wide range of systems, including cellular…
The dynamic behavior of a partially wetting polymer droplet driven over a nanostructured interface is studied using molecular dynamics simulations. We consider the bead-spring model to represent a polymeric liquid that partially wets a…
Among polycyclic aromatic hydrocarbons, pyrene is widely used as an optical probe thanks to peculiar ultraviolet absorption and infrared emission features. Interestingly, this molecule is also an abundant component of the interstellar…
The relaxation dynamics and the vibrational spectra of amorphous solids, such as metal alloys, have been intensely investigated as well separated topics in the past. The aim of this review is to summarize recent results in both these areas…
Precession Electron Diffraction (PED) offers a number of advantages for crystal structure analysis and solving unknown structures using electron diffraction. The current article uses many-beam simulations of PED intensities, in combination…