Related papers: Vibrational dynamics of solid poly(ethylene oxide)
The first excited torsional state of the chiral molecule propylene oxide, $\mathrm{CH_{3}C_{2}H_{3}O}$, is investigated from millimeter up to sub-millimeter wavelengths (75-950 GHz). The first excited vibrational mode of propylene oxide,…
Vibrational levels of the electronic ground states in dye molecules have not been previously explored at high resolution in solid matrices. We present new spectroscopic measurements on single polycyclic aromatic molecules of…
The micro/nano-structural evolution before and after tensile/compressive loading, fatigue and ultimately, failure has been studied by Raman (and IR) microspectroscopy for PBO, PET, PA66, PP, silk and hair using three probes: low wavenumber…
The vibrational density of states of silicon nanoparticles in the range from 2.3 to 10.3 nm is studied with the help of molecular-dynamics simulations. From these simulations the vibrational density of states and frequencies of bulk-like…
The structure and morphology of polymers are significantly altered upon exposure to high energy gamma irradiation. The present investigation reports the influence of such irradiation of doses in the range of 1 - 30 kGy on the particle size…
We analyse a one-dimensional model of hard particles, within ensembles of trajectories that are conditioned (or biased) to atypical values of the time-averaged dynamical activity. We analyse two phenomena that are associated with these…
Statistics of the 1d dynamics of a single particle in a box of length L is studied under different conditions of periodic excitation: vibrated container, or 1 wall moving periodically or two walls vibrating in opposite phases. Theoretical…
The low-energy vibrational density of states (VDOS)of hydrogenated or deuterated poly(methyl methacrylate)(PMMA)plasticized by dibutyl phtalate (DBP) is determined by inelastic neutron scattering.From experiment, it is equal to the sum of…
The effects of the physical aging on the vibrational density of states (VDOS) of a polymeric glass is studied. The VDOS of a poly(methyl methacrylate) glass at low-energy (<15 meV), was determined from inelastic neutron scattering at…
We present a detailed study of the structure-dynamics relationship of regio-regular and regio-random PEHT using different neutron scattering techniques. Deuteration is employed to modulate the coherent and incoherent cross-sections,…
We propose a new method to characterize the spatial distribution of particles' vibrations in solids with much lower computational costs compared to the usual normal mode analysis. We excite the specific vibrational mode in a two dimensional…
The partial density of vibrational states has been measured for Fe in compressed FeO (w\"ustite) using nuclear resonant inelastic x-ray scattering. Substantial changes have been observed in the overall shape of the density of states close…
Using coarse-grained molecular dynamics simulations and a united-monomer model of PE, single well-aligned multi-lamella PE crystals grown in previous work [ACS Macro Letters 12, 808 (2023)] are deformed uniaxially to mimic tensile testing.…
We comprehensively study mechanical and vibrational properties of dimer packings in three-dimensional space with particular attention on critical scaling behaviors near the jamming transition. First, we confirm the dependence of the packing…
Vibrational-excitation cross sections of ground electronic state of carbon dioxide molecule by electron-impact through the CO2-(2\Pi) shape resonance is considered in the separation of the normal modes approximation. Resonance curves and…
We study statistical properties of vibrated granular monolayers using molecular dynamics simulations. We show that at high excitation strengths, the system is in a gas state, particle motion is isotropic, and the velocity distributions are…
The vibrational response of polymer networks under load provides a sensitive probe of molecular deformation and a route to non-destructive diagnostics. Here we show that machine-learned force fields reproduce these spectroscopic…
The detection of vibrational excitations of individual molecules on surfaces by scanning tunneling spectroscopy does not obey strict selection rules but rather propensity rules. The experimental verification of these is challenging because…
Vibronic coupling constants in the monoanionic, trianionic, and excited states of picene are evaluated from the total energy gradients using the density functional theory. Employing the calculated vibronic coupling constants in the excited…
Elastic properties and internal states of isotropic sphere packings are studied by numerical simulations. Several numerical protocols to assemble dense configurations are compared. One, which imitates experiments with lubricated contacts,…