Related papers: Vibrational dynamics of solid poly(ethylene oxide)
A molecular dynamics simulation is performed to investigate spatial scale of low energy excitation (LEE) in a single linear chain of united atoms. The self part of the dynamic structure function, $S_\mathrm{S}(q,\omega)$, is obtained in a…
We report results of a detailed experimental investigation into the drying of sessile droplets of aqueous poly(ethylene oxide) (PEO) polymer solutions under various experimental conditions. Samples are prepared with a range of initial…
We present an O(N) algorithm to study the vibrational properties of amorphous silicon within the framework of tight-binding approach. The dynamical matrix elements have been evaluated numerically in the harmonic approximation exploiting the…
In this paper we present a Path Integral Monte Carlo (PIMC) simulation of the orthorhombic phase of crystalline polyethylene, using an explicit atom force field with unconstrained bond lengths and angles. This work represents a quantum…
We study the quasi-one-dimensional (Q1D) spin-polarized bose-fermi mixture of atomic gases at zero temperature. Bosonic excitation spectra are calculated in random phase approximation on the ground state with the uniform BEC, and the…
The boson peak (BP) is an excess of vibrational states over the Debye law appearing at terahertz frequencies. It is found in all glasses and marks the crossover between the long-wavelength behavior, where the solid can be considered as an…
Coupled length and time scales determine the dynamic behavior of polymers and underlie their unique viscoelastic properties. To resolve the long-time dynamics it is imperative to determine which time and length scales must be correctly…
The local segmental and global dynamics of a series of polypropylene glycol / silica nanocomposites were studied using rheometry and mechanical and dielectric spectroscopies. The particles cause substantial changes in the rheology,…
We show through simulations of amorphous solids prepared in open boundary conditions that they possess significantly fewer low-frequency vibrational modes compared to their periodic boundary counterparts. Specifically, using measurements of…
Fundamental understanding of the effect of microscopic parameters on the dynamics of probe particles in different complex environments has wide implications. Examples include diffusion of proteins in the biological hydrogels, porous media,…
Using different experimental techniques combined with density functional based theoretical methods we have explored the formation of interface-stabilized manganese oxide structures grown on Pd(100) at (sub)monolayer coverage. Amongst the…
Amorphous solids are dynamically inhomogeneous due to in lack of translational symmetry and hence exhibit vibrational properties different from crystalline solids with anomalous low frequency vibrational density of states (VDOS) and related…
High Entropy Alloys (HEAs) are designed by mixing multiple metallic species in nearly the same amount to obtain crystalline or amorphous materials with exceptional mechanical properties. Here we use molecular dynamics simulations to…
Physically assembled gels have promising applications in many fields because of their tunable mechanical properties. Here, we report the mechanical properties as a function of polymer volume fraction ($\phi$) for a physical gel system…
We perform Discrete Element Method (DEM) simulations of granular particles (polystyrene spheres) vibrated inside a cubic container. The study investigates the evolution of the packing fraction with and without rotational friction at…
Kinetics of dislocations is studied by means of computer simulation during intensive plastic deformation. The dynamical effect in the form of soliton-like wave of sharply disrupted interparticle bonds is observed. Along with it, micropores…
The Rouse model can be regarded as the standard model to describe the dynamics of a short polymer chain under melt conditions. In this contribution, we explicitly check one of the fundamental assumptions of this model, namely that of a…
The long time dynamics of polymeric materials has been extensively studied in the past through various experimental techniques and computer simulations. While computer simulations typically treat generic, simplified models, experiments deal…
Mechanical stretching behavior of poly(styrene-b-ethylene-co-butylene-b-styrene) (SEBS) triblock copolymer (87 wt% polyethylene-co-butylene (PEB) block, 13 wt% polystyrene (PS) block) was investigated by three different stretching and in…
Molecular dynamics calculations of inelastic collisions of atomic oxygen with molecular nitrogen are known to show orders of magnitude discrepancies with experimental results in the range from room temperature to many thousands of degrees…