Related papers: Vibrational dynamics of solid poly(ethylene oxide)
Interpreting the vibrational properties of amorphous solids beyond Debye's theory is challenging due to the presence of inhomogeneity on the mesoscopic scale. In this work, we model this inhomogeneity by real-space fluctuating elasticity…
The non-equilibrium structural and dynamical properties of flexible polymers confined in a square microchannel and exposed to a Poiseuille flow are investigated by mesoscale simulations. The chain length and the flow strength are…
We report the first definitive experimental observation of periodic orbits (POs) in the spectral properties of an elastodynamic system. The Fourier transform of the density of flexural modes show peaks that correspond to stable and unstable…
Based on density functional perturbation theory, we have studied the vibrational properties of three crystalline phases of tellurium dioxide: paratellurite alpha-TeO2, tellurite beta-TeO2, and the new phase gamma-TeO2, recently identified…
Nonequilibrium dynamics of biomembranes with active inclusions is considered. The inclusions represent protein molecules which perform cyclic internal conformational motions driven by the energy brought with ATP ligands. As protein…
We study theoretically and numerically the elastic properties of hard sphere glasses, and provide a real-space description of their mechanical stability. In contrast to repulsive particles at zero-temperature, we argue that the presence of…
We study how varying the P \'eclet number (Pe) affects the steady state sedimentation of colloidal particles that interact through short-ranged attractions. By employing a hybrid molecular dynamics simulation method we demonstrate that the…
Electrochemical energy systems rely on particulate porous electrodes to store or convert energies. While the three-dimensional porous structures were introduced to maximize the interfacial area for better overall performance of the system,…
The complex band structure of an isolated polyethylene chain is calculated within Density Functional Theory (DFT). A plane wave basis and ultrasoft pseudopotentials are used. The results are compared with those obtained via a local basis…
Elastic wave propagation provides a noninvasive way to probe granular materials. The discrete element method using particle configuration as input, allows a micromechanical interpretation on the acoustic response of a given granular system.…
Many properties of alloyed chalcogenide glasses can be closely correlated with the average coordination of these compounds. This is the case, for example, of the ultrasonic constants, dilatometric softening temperature and the vibrational…
The effect of viscoelasticity on sprays produced from agricultural flat fan nozzles is investigated experimentally using dilute aqueous solutions of polyethylene oxide (PEO). Measurements of the droplet size distribution using laser…
We explored the composition dependence of a rather comprehensive set of properties of liquid water-ethanol mixtures by using the isobaric-isothermal molecular dynamics computer simulations. The united atom non-polarizable model from the…
High density polyethylene surfaces were exposed to the atmospheric post-discharge of a radiofrequency plasma torch supplied in helium and oxygen. Dynamic water contact angle measurements were performed to evaluate changes in surface…
We present results of wavepacket simulations of scattering of an oriented methane molecule from a flat surface including all nine internal vibrations. At a translational energy up to 96 kJ/mol we find that the scattering is almost…
We study the non-equilibrium dynamics of a coherently split one-dimensional (1d) Bose gas by measuring the full probability distribution functions of matter-wave interference. Observing the system on different length scales allows us to…
We have determined the vibrational properties of a sodium tetrasilicate (Na$_{2}$Si$_{4}$O$_{9}$) glass model generated by molecular dynamics simulations. The study has been carried out using a classical valence force fields approach as…
We investigate the presence of topological twistons in crystalline polyethylene. We describe crystalline polyethylene with a model that couples the torsional and longitudinal degrees of freedom of the polymeric chain by means of a system of…
We numerically study the evolution of the vibrational density of states $D(\omega)$ of zero-temperature glasses when their kinetic stability is varied over an extremely broad range, ranging from poorly annealed glasses obtained by…
We perform molecular-dynamics simulations of the vibrational and the elasto-plastic properties of polymeric glasses and crystals and corresponding atomic systems. We evidence that the elastic scaling of the density of states in the…