scholarly journals Reconciling Experimental and Theoretical Vibrational Deactivation in Low-Energy O+N2 Collisions

2021 ◽  
Author(s):  
Qizhen Hong ◽  
Massimiliano Bartolomei ◽  
Fabrizio Esposito ◽  
Cecilia Coletti ◽  
Quanhua Sun ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Atomic Oxygen ◽  
Room Temperature ◽  
Molecular Nitrogen ◽  
Low Energy ◽  
Inelastic Collisions ◽  
Experimental Results ◽  
Molecular Dynamics Calculations

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...

Elastic Moduli of H2O: Liquid, Ice VI and Ice VII

1983 ◽  
Vol 22 ◽  
Author(s):  
M. Grimsditch ◽  
A. Rahman ◽  
A. Poliant
Keyword(s):  
Molecular Dynamics ◽  
Bulk Modulus ◽  
Room Temperature ◽  
Elastic Moduli ◽  
Brillouin Scattering ◽  
Density Measurements ◽  
Molecular Dynamics Calculations ◽  
Pressure Region ◽  
Scattering Study ◽  
High Pressure Region

ABSTRACTThe results of a Brillouin scattering study of the room temperature phases of H2;O (liquid, ice VI and ice VII) up to 30 GPa are presented. Longitudinal elastic moduli thus obtained are compared with values of the bulk modulus obtained from density measurements [1] and with both static and molecular dynamics calculations of the bulk modulus using potentials which have been proposed in studies of the liquid state. The calculations indicate that the potentials are not capable of describing the high pressure region of ice VII.

SITE AND INTERACTION DEPENDENCE OF NUCLEAR STIMULATED DESORPTION FROM STRUCTURED SURFACES

1999 ◽  
Vol 06 (05) ◽  
pp. 613-619
Author(s):  
Y. ASHKENAZY ◽  
I. KELSON
Keyword(s):  
Molecular Dynamics ◽  
Theoretical Calculations ◽  
Low Energy ◽  
Structured Surfaces ◽  
Substrate Interaction ◽  
Molecular Dynamics Calculations

Molecular dynamics calculations of low energy Nuclear Stimulated Desorption (NSD) of 107 Cd from a palladium substrate are presented. The characteristics of the desorption probability are shown to be related both to the site occupied by the 107 Cd and to the adsorbate–substrate interaction. The quantitative implications of the theoretical calculations to a specific experimental scenario are discussed, based on preliminary measurements of 107 Cd desorption from palladium.

Density dependence of the collision-induced light scattering spectral moments of argon

1981 ◽  
Vol 59 (10) ◽  
pp. 1475-1480 ◽  
Author(s):  
M. Zoppi ◽  
F. Barocchi ◽  
D. Varshneya ◽  
M. Neumann ◽  
T. A. Litovitz
Keyword(s):  
Molecular Dynamics ◽  
Light Scattering ◽  
Liquid Phase ◽  
Gas Phase ◽  
Room Temperature ◽  
Polarizability Anisotropy ◽  
Spectral Moments ◽  
Dilute Gas ◽  
Induced Dipole ◽  
Molecular Dynamics Calculations

The zeroth and second moment of the collision induced light scattering in argon have been measured as a function of the density in the gas phase up to 530 amagat at room temperature and in the liquid phase near the triple point. The experimental results have been compared with molecular dynamics calculations in both phases assuming the dipole – induced dipole model and an empirical form for the interaction induced polarizability anisotropy which was previously derived from the dilute gas experiments. The overall agreement between the calculated values of the moments employing the empirical model of anisotropy and the experimental ones is very satisfactory. In particular, the value of considering both the moments for this comparison is pointed out.

scholarly journals Simultaneous imaging of aurora on small scale in OI (777.4 nm) and N<sub>2</sub>1P to estimate energy and flux of precipitation

2009 ◽  
Vol 27 (7) ◽  
pp. 2881-2891 ◽  
Author(s):  
B. S. Lanchester ◽  
M. Ashrafi ◽  
N. Ivchenko
Keyword(s):  
Temporal Resolution ◽  
Atomic Oxygen ◽  
Molecular Nitrogen ◽  
Low Energy ◽  
Optical Measurements ◽  
Small Scale ◽  
Emission Rates ◽  
Simultaneous Imaging ◽  
Radar Measurements ◽  
Multispectral Imager

Abstract. Simultaneous images of the aurora in three emissions, N21P (673.0 nm), OII (732.0 nm) and OI (777.4 nm), have been analysed; the ratio of atomic oxygen to molecular nitrogen has been used to provide estimates of the changes in energy and flux of precipitation within scale sizes of 100 m, and with temporal resolution of 32 frames per second. The choice of filters for the imagers is discussed, with particular emphasis on the choice of the atomic oxygen line at 777.4 nm as one of the three emissions measured. The optical measurements have been combined with radar measurements and compared with the results of an auroral model, hence showing that the ratio of emission rates OI/N2 can be used to estimate the energy within the smallest auroral structures. In the event chosen, measurements were made from mainland Norway, near Troms\\o, (69.6 N, 19.2 E). The peak energies of precipitation were between 1–15 keV. In a narrow curling arc, it was found that the arc filaments resulted from energies in excess of 10 keV and fluxes of approximately 7 mW/m2. These filaments of the order of 100 m in width were embedded in a region of lower energies (about 5–10 keV) and fluxes of about 3 mW/m2. The modelling results show that the method promises to be most powerful for detecting low energy precipitation, more prevalent at the higher latitudes of Svalbard where the multispectral imager, known as ASK, is now installed.

Oxygen diffusion in yttria stabilised zirconia—experimental results and molecular dynamics calculations

2003 ◽  
Vol 5 (11) ◽  
pp. 2219-2224 ◽  
Author(s):  
Martin Kilo ◽  
Christos Argirusis ◽  
Günter Borchardt ◽  
Robert A. Jackson
Keyword(s):  
Molecular Dynamics ◽  
Oxygen Diffusion ◽  
Experimental Results ◽  
Molecular Dynamics Calculations

Molecular Dynamics Study of A Model Langmuir-Blodgett Film

1988 ◽  
Vol 141 ◽  
Author(s):  
James P. Bareman ◽  
Gianni Cardini ◽  
Michael L. Klein
Keyword(s):  
Molecular Dynamics ◽  
Room Temperature ◽  
Structural Features ◽  
Head Group ◽  
Angle Distribution ◽  
Blodgett Film ◽  
Langmuir Blodgett ◽  
Planar Substrate ◽  
Molecular Dynamics Calculations ◽  
Langmuir Blodgett Film

AbstractMolecular dynamics calculations have been carried out on a primitive model of a Langmuir-Blodgett film. The model consists of a patch of 151 molecules, each with a head group and a 19 pseudoatom tail, physisorbed on a planar substrate at room temperature. The aggregated patch is found to be a stable entity for the duration of the calculation (200 ps), with structural features similar to those found in previous calculations on a monolayer system which employed periodic boundary conditions but no explicit headgroup. Results are presented for the density distribution normal to the surface, the average chain tilt angle distribution and for the number of gauche defects.

scholarly journals Structural and electrical behaviour in Bi14YO22.5

RSC Advances ◽  
2015 ◽  
Vol 5 (101) ◽  
pp. 83471-83479 ◽  
Author(s):  
M. Struzik ◽  
M. Malys ◽  
M. Krynski ◽  
M. Wojcik ◽  
J. R. Dygas ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Low Energy ◽  
Electrical Behaviour ◽  
Energy Barriers ◽  
Ion Conduction ◽  
Molecular Dynamics Calculations ◽  
Oxide Ion Conduction ◽  
Oxide Ion

Ab initio molecular dynamics calculations show low energy barriers for oxide ion conduction along c-axis channels in βIII-Bi14YO22.5.

Ultimate H2 and CH4 adsorption in slit-like carbon nanopores at 298 K: a molecular dynamics study

RSC Advances ◽  
2014 ◽  
Vol 4 (44) ◽  
pp. 22848-22855 ◽  
Author(s):  
Eric Poirier
Keyword(s):  
Molecular Dynamics ◽  
Room Temperature ◽  
High Pressures ◽  
Gas Adsorption ◽  
Methane Storage ◽  
Molecular Dynamics Calculations ◽  
Ch4 Adsorption ◽  
Slit Pores ◽  
Very High ◽  
Carbon Slit Pores

Molecular dynamics calculations of gas adsorption in ideal carbon slit pores provide new insights into the physical limits of nanocarbons for hydrogen and methane storage at very high pressures and room temperature.

scholarly journals New Insights into the Structure of Glycols and Derivatives: A Comparative X-Ray Diffraction, Raman and Molecular Dynamics Study of Ethane-1,2-Diol, 2-Methoxyethan-1-ol and 1,2-Dimethoxy Ethane

Crystals ◽  
2020 ◽  
Vol 10 (11) ◽  
pp. 1011
Author(s):  
Lorenzo Gontrani ◽  
Pietro Tagliatesta ◽  
Antonio Agresti ◽  
Sara Pescetelli ◽  
Marilena Carbone
Keyword(s):  
Molecular Dynamics ◽  
Room Temperature ◽  
Intermolecular Hydrogen Bond ◽  
Hydroxyl Groups ◽  
Gauche Conformation ◽  
X Ray ◽  
Hydrogen Bond Interactions ◽  
Molecular Dynamics Calculations ◽  
Diffraction Patterns ◽  
Intramolecular Hydrogen

In this study, we report a detailed experimental and theoretical investigation of three glycol derivatives, namely ethane-1,2-diol, 2-methoxyethan-1-ol and 1,2-dimethoxy ethane. For the first time, the X-ray spectra of the latter two liquids was measured at room temperature, and they were compared with the newly measured spectrum of ethane-1,2-diol. The experimental diffraction patterns were interpreted very satisfactorily with molecular dynamics calculations, and suggest that in liquid ethane-1,2-diol most molecules are found in gauche conformation, with intramolecular hydrogen bonds between the two hydroxyl groups. Intramolecular H-bonds are established in the mono-alkylated diol, but the interaction is weaker. The EDXD study also evidences strong intermolecular hydrogen-bond interactions, with short O···O correlations in both systems, while longer methyl-methyl interactions are found in 1,2-dimethoxy ethane. X-ray studies are complemented by micro Raman investigations at room temperature and at 80 °C, that confirm the conformational analysis predicted by X-ray experiments and simulations.

Sign in / Sign up

Export Citation Format

Share Document