A molecular dynamics interpretation of the inelastic neutron spectra in the plastic phase of hexachloroethane

A computer simulation of atomic displacements cascades in α-zirconium is performed by molecular dynamics method. The dependence of the fraction of surviving defects on the PKA energy (in the range from 0.1 to 20 keV) is revealed for the initial temperature of the material of 0 and 600 K. Group neutron cross sections of the effective displacement under neutron irradiation are prepared. The effective dpa rates for zirconium in neutron spectra of different reactors are evaluated. These values are about four times lower than the corresponding values of conventional dpa rates for neutron energies from 0.5 MeV and higher.

Download Full-text

An inelastic neutron scattering, Raman, far-infrared, and molecular dynamics study of the intermolecular dynamics of two ionic liquids

Physical Chemistry Chemical Physics ◽

10.1039/d0cp00374c ◽

2020 ◽

Vol 22 (16) ◽

pp. 9074-9085 ◽

Cited By ~ 1

Author(s):

Thamires A. Lima ◽

Vitor H. Paschoal ◽

Rafael S. Freitas ◽

Luiz F. O. Faria ◽

Zhixia Li ◽

...

Keyword(s):

Molecular Dynamics ◽

Ionic Liquids ◽

Power Spectrum ◽

Neutron Scattering ◽

Inelastic Neutron Scattering ◽

Far Infrared ◽

Md Simulations ◽

Inelastic Neutron ◽

Tetraalkylammonium Cations

The THz dynamics of ionic liquids based on tetraalkylammonium cations were investigated by a combined usage of inelastic neutron scattering (INS), Raman, and far-infrared (FIR) spectroscopies and the power spectrum calculated by molecular dynamics (MD) simulations.

Download Full-text

Inelastic neutron scattering and prompt fission neutron spectra for 237Np

Annals of Nuclear Energy ◽

10.1016/s0306-4549(00)00020-7 ◽

2000 ◽

Vol 27 (18) ◽

pp. 1643-1667 ◽

Cited By ~ 12

Author(s):

N.V. Kornilov ◽

A.B. Kagalenko ◽

V.Ya. Baryba ◽

V.G. Demenkov ◽

S.V. Pupko ◽

...

Keyword(s):

Neutron Scattering ◽

Inelastic Neutron Scattering ◽

Fission Neutron ◽

Inelastic Neutron ◽

Neutron Spectra ◽

Prompt Fission ◽

Prompt Fission Neutron

Download Full-text

Progress in the Characterization of the Surface Species in Activated Carbons by means of INS Spectroscopy Coupled with Detailed DFT Calculations

Advances in Condensed Matter Physics ◽

10.1155/2015/803267 ◽

2015 ◽

Vol 2015 ◽

pp. 1-8 ◽

Cited By ~ 15

Author(s):

Andrea Piovano ◽

Andrea Lazzarini ◽

Riccardo Pellegrini ◽

Giuseppe Leofanti ◽

Giovanni Agostini ◽

...

Keyword(s):

Activated Carbon ◽

Activated Carbons ◽

Inelastic Neutron ◽

Industrial Applications ◽

Surface Species ◽

Dft Methods ◽

Neutron Spectra ◽

Out Of Plane ◽

Bending Modes

Activated carbons are materials with relevance in different industrial applications. Due to the inherent complexity and heterogeneity of their structures, an easy assignment of the species present on their surface has a challenging result. Only recently, with the possibility to collect well-resolved inelastic neutron spectra and to simulate by DFT methods more or less extended graphitic clusters, this task is starting to become feasible. Here we report our investigation on a steam activated carbon and we show that different vibrations in the region of out-of-plane C-H bending modes are specifically connected to hydrogen terminations belonging to extended and regular borders or to short and defective ones. Furthermore, simulations including heteroatoms such as oxygen allowed us to point out spectral regions with a contribution from carboxyl species.

Download Full-text