scholarly journals Kinetics of propyl acetate oxidation: Experiments in a jet-stirred reactor, ab initio calculations, and rate constant determination

2019 ◽  
Vol 37 (1) ◽  
pp. 429-436 ◽  
Author(s):  
Guillaume Dayma ◽  
Sébastien Thion ◽  
Maxence Lailliau ◽  
Zeynep Serinyel ◽  
Philippe Dagaut ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Rate Constant ◽  
Acetate Oxidation ◽  
Propyl Acetate ◽  
Stirred Reactor ◽  
Constant Determination ◽  
Kinetics Of

A Chemical Kinetic Investigation on Butyl Formate Oxidation: Ab Initio Calculations and Experiments in a Jet-Stirred Reactor

2017 ◽  
Vol 31 (6) ◽  
pp. 6194-6205 ◽  
Author(s):  
Aristotelis M. Zaras ◽  
Milan Szőri ◽  
Sébastien Thion ◽  
Pierre Van Cauwenberghe ◽  
Fiona Deguillaume ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Chemical Kinetic ◽  
Kinetic Investigation ◽  
Formate Oxidation ◽  
Stirred Reactor

LATTICE KINETIC MONTE CARLO SIMULATION OF Y–Ti–O NANOCLUSTER FORMATION IN BCC Fe

2011 ◽  
Vol 10 (04n05) ◽  
pp. 973-977 ◽  
Author(s):  
P. JEGADEESAN ◽  
D. MURALI ◽  
B. K. PANIGRAHI ◽  
M. C. VALSAKUMAR ◽  
C. S. SUNDAR
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Kinetic Monte Carlo ◽  
Experimental Results ◽  
Size Distributions ◽  
Energy Parameters ◽  
Kinetics Of Formation ◽  
Kinetics Of

We have employed Lattice Kinetic Monte Carlo (LKMC) technique to understand the kinetics of formation, as well as the spatial and size distributions of oxide nanoclusters in bcc Fe . The basic energy parameters for the LKMC were obtained from ab initio calculations. At 1050 K, we observed formation of ~ 2 nm nanoclusters highly enriched with Y and O . Ti is found to refine the size of nanoclusters, which is in accord with available experimental results.

Reactivity of aldehydes at the air–water interface. Insights from molecular dynamics simulations and ab initio calculations

2015 ◽  
Vol 13 (6) ◽  
pp. 1673-1679 ◽  
Author(s):  
Marilia T. C. Martins-Costa ◽  
Francisco F. García-Prieto ◽  
Manuel F. Ruiz-López
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Computer Simulations ◽  
Rate Constant ◽  
Water Interface ◽  
Air Water Interface ◽  
Order Of Magnitude ◽  
Dynamics Simulations

Computer simulations show that solvation effects at the air–water interface significantly influence the chemistry of aldehydes, enhancing for instance the benzaldehyde photolysis rate constant by one order of magnitude.

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
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