Stability, Vibrations, and Diffusion of Hydrogen Gas in Clathrate Hydrates: Insights from Ab Initio Calculations on Condensed-Phase Crystalline Structures

2019 ◽  
Vol 123 (19) ◽  
pp. 12052-12061 ◽  
Author(s):  
Qiangna Lu ◽  
Xiao He ◽  
Wenxin Hu ◽  
Xijing Chen ◽  
Jinfeng Liu
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Condensed Phase ◽  
Hydrogen Gas ◽  
Clathrate Hydrates ◽  
Crystalline Structures ◽  
And Diffusion ◽  
Diffusion Of Hydrogen

Ab Initio Calculations on Porphyrins in the Condensed Phase

1997 ◽  
Vol 488 ◽  
Author(s):  
P.N. Day ◽  
Z. Wang ◽  
R. Pachter
Keyword(s):  
Simulated Annealing ◽  
Glutamic Acid ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Condensed Phase ◽  
Solvent Effects ◽  
Solvation Model ◽  
Effective Fragment Potential ◽  
Multiple Minima ◽  
Solvent Molecules

AbstractPorphyrins are a promising class of materials for optical limiting applications, and in the condensed phase solvent effects have been shown to be significant. We report results with a method designed to simulate the effects of discrete solvent molecules, namely the effective fragment potential (EFP) approach which has been implemented for use in ab initio calculations. Further, a simulated annealing (SA) method has been implemented with the EFP solvation model in an attempt to solve the problem of multiple minima in clusters of molecules. The results with this method indicate some success on models of aqueous formamide and aqueous glutamic acid. Ab initio calculations can now be carried out on porphyrins, and the solvation methods are being updated for their use on these systems.

Proton formation and diffusion in amorphous SiNx:H

2011 ◽  
Vol 1330 ◽  
Author(s):  
H.F.W. Dekkers ◽  
V. Prajapati ◽  
S. Van Elshocht ◽  
E. Vancoille
Keyword(s):  
Thermal Treatment ◽  
Tensile Stress ◽  
Ab Initio ◽  
Atomic Hydrogen ◽  
Reaction Path ◽  
Charge Trapping ◽  
Si Substrates ◽  
Uv Illumination ◽  
And Diffusion ◽  
Diffusion Of Hydrogen

ABSTRACTIn this work the release of atomic hydrogen from SiNx:H films is investigated. Thermal treatment as well as UV-illumination induces the formation of H2, increasing the tensile stress in the film. N-rich SiNx:H films release hydrogen only by UV-illumination, indicating involvement of charge trapping. Ab initio calculations show a possible reaction path for the release and diffusion of protons that also explain the diffusion of hydrogen into Si substrates.

Ti, Al and N adatom adsorption and diffusion on rocksalt cubic AlN (001) and (011) surfaces: Ab initio calculations

2017 ◽  
Vol 423 ◽  
pp. 354-364 ◽  
Author(s):  
C. Mastail ◽  
M. David ◽  
F. Nita ◽  
A. Michel ◽  
G. Abadias
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
And Diffusion

Anomalies and regularities in the broadening, shifting, and diffusion of D2 in D2 and D2-He mixtures

2000 ◽  
Vol 78 (5-6) ◽  
pp. 579-598 ◽  
Author(s):  
S H Fakhr-Eslam ◽  
G D Sheldon ◽  
P M Sinclair ◽  
A D May ◽  
J R Drummond
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Empirical Relation ◽  
Diffusion Constant ◽  
Collision Model ◽  
Diffusion Constants ◽  
Meaningful Comparison ◽  
And Diffusion

Precise and accurate measurements of the Q branch lines of D2 in D2 and D2–He mixtures at several temperatures and low densities reveal a regular broadening at very low densities but only if allowance is made for departures from the soft-collision model. Above about 2 amagat the broadening becomes anomalous and is consistent with earlier observations. Because of the anomalies, a meaningful comparison between broadening and shifting coefficientsand ab initio calculations was not possible. Diffusion constants, as extracted from the data for mixtures, allow us to establish an empirical relation between this diffusion constant and those for pure D2 and for D2 infinitely diluted in He.PACS Nos. 33.70Jg and 33.70-W

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force
Sign in / Sign up

Export Citation Format

Share Document