Related papers: Vibrational dynamics of solid poly(ethylene oxide)
In glasses and other disordered materials, measurements of the vibrational density of states reveal that an excess number of long-wavelength (low-frequency) modes, as compared to the Debye scaling seen in crystalline materials, is…
Molecular dynamics is a powerful method for studying the behaviour of materials at high temperature. In practice, however, its effectiveness in representing real systems is limited by the accuracy of the forces, finite size effects,…
We study the dynamics of circular active particles (AP) on a two dimensional periodic undulated surface. Each particle has an internal energy mechanism which is modeled by an active friction force and it is controlled by an activity…
The structural and dynamical properties of FePt nanoparticles were studied within the density functional theory. The effect of size and chemical composition on dynamical stability of nanoparticles was investigated for the cuboctahedral and…
The results of experimental studies of conductivity anomalies in film samples of specially synthesized copolymer are analyzed, in which in PVC macromolecules the polyacetylene molecular fragments are embedded with a variable concentration.…
The vibrational modes of pristine and polycrystalline monolayer colloidal crystals composed of thermosensitive microgel particles are measured using video microscopy and covariance matrix analysis. At low frequencies, the Debye relation for…
We report the structural, elastic and vibrational properties of five ionic-molecular solid oxidizers MNO$_3$ (M = Li, Na, K) and MClO$_3$ (M = Na, K). By treating long range electron-correlation effects, dispersion corrected method leads to…
The article presents the result of an extended in silico experiment on computational vibrational spectroscopy of graphene molecules performed using the virtual vibrational spectrometer UHF VVS, previously proposed in the first part of the…
Molecular dynamics simulations are used to study structure formation in simple model polymer chains that are subject to excluded volume and torsional interactions. The changing conformations exhibited by chains of different lengths under…
Solid polymer electrolytes (SPEs) based on cross-linked poly(ethylene oxide) (PEO) encompassing lithium salts have gained significant attention as separators in solid-state lithium metal batteries. Here, we employ terahertz time-domain…
Results of broadband dielectric spectroscopy and rheological studies of poly(propylene glycol) + SiO${_2}$ nanocomposites are presented. They show that the dynamics in high-concentrated composite is determined by confinement and adsorption…
Finite-temperature properties of graphene monolayers under tensile stress have been studied by path-integral molecular dynamics (PIMD) simulations. This method allows one to consider the quantization of vibrational modes in these…
The state space of a polymer molecule is analysed. We show how the size of the state space can be reduced on the basis of symmetry. In the reduced state space, the probability of a new state (termed below as class) is equal to the number of…
Dynamical heterogeneities in a colloidal fluid close to gelation are studied by means of computer simulations. A clear distinction between some fast particles and the rest, slow ones, is observed, yielding a picture of the gel composed by…
The vibrational density of states $D(\omega)$ of solids controls their thermal and transport properties. In crystals, the low-frequency modes are extended phonons distributed in frequency according to Debye's law, $D(\omega) \propto…
Nonlinear elastic responses of short and stiff polyelectrolytes are investigated by dynamic simulations on a single molecule level. When a polyelectrolyte condensate undergoes a mechanical unfolding, two types of force-extension curves,…
Quasielastic neutron scattering and molecular dynamics simulation data from PEO/PMMA blends found that for short times the self-dynamics of PEO chain follows the Rouse model, but at longer times past tc=1 to 2 ns it becomes slower and…
The existence of stable bound states of three solitons in a Bose-Einstein condensate with nonlocal interactions is demonstrated by means of variational approach (VA) and numerical simulations. The potential of interaction between solitons…
Contamination of water by heavy metal ions represents a significant environmental concern. Among various remediation methods, chelation has proven to be an effective technique in water treatment processes. This study investigates the…
We develop and present a unified multi-scale model (involving three scales of spatial organisation) to study the dynamics of rigid aggregating particles suspended in a viscous fluid medium and subject to a steady poiseuille flow. At…