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.

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.

Structure, Stability, and Cycloaddition Reactions of Nitrile Selenides

2014 ◽  
Vol 67 (3) ◽  
pp. 444 ◽  
Author(s):  
Tibor Pasinszki ◽  
Melinda Krebsz ◽  
Balázs Hajgató
Keyword(s):  
Gas Phase ◽  
Quantum Chemical ◽  
Room Temperature ◽  
Equilibrium Structure ◽  
Solid Matrix ◽  
Structure Stability ◽  
Chemical Methods ◽  
Bimolecular Reactions ◽  
Dilute Gas ◽  
Quantum Chemical Methods

The equilibrium structure, unimolecular reactions, and bimolecular reactions of nitrile selenides (XCNSe, where X = H, F, Cl, Br, CN, CH3) have been investigated using CCSD(T), CCSD(T)//B3LYP, and MR-AQCC//UB3LYP quantum-chemical methods. Nitrile selenides are demonstrated to be stable under isolated conditions at ambient temperature, i.e. in the dilute gas phase or in an inert solid matrix, but unstable in the condensed phase or solutions owing to bimolecular reactions. FCNSe and CH3CNSe cycloaddition with ethynes, ethenes, and nitriles was studied using the MR-AQCC//UB3LYP method. Cycloaddition was predicted to be facile at room temperature with small dipolarophiles.

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...

scholarly journals Furan Fragmentation in the Gas Phase: New Insights from Statistical and Molecular Dynamics Calculations

2018 ◽  
Vol 122 (16) ◽  
pp. 4153-4166 ◽  
Author(s):  
Ewa Erdmann ◽  
Marta Łabuda ◽  
Néstor F. Aguirre ◽  
Sergio Díaz-Tendero ◽  
Manuel Alcamí
Keyword(s):  
Molecular Dynamics ◽  
Gas Phase ◽  
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.

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.

Gas-phase structure of 1,8-bis[(trimethylsilyl)ethynyl]anthracene: cog-wheel-type vs. independent internal rotation and influence of dispersion interactions

2017 ◽  
Vol 19 (20) ◽  
pp. 13093-13100 ◽  
Author(s):  
Arseniy A. Otlyotov ◽  
Jan-Hendrik Lamm ◽  
Sebastian Blomeyer ◽  
Norbert W. Mitzel ◽  
Vladimir V. Rybkin ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Electron Diffraction ◽  
Gas Phase ◽  
Internal Rotation ◽  
Phase Structure ◽  
Dispersion Interactions ◽  
Dft Methods ◽  
Molecular Dynamics Calculations ◽  
Gas Phase Structure ◽  
Intramolecular Forces

1,8-Bis[(trimethylsilyl)ethynyl]anthracene is extremely flexible and difficult to predict by DFT methods; gas electron diffraction plus molecular dynamics calculations enlighten competing intramolecular forces.

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