scholarly journals Theoretical study of the gas-phase thermal decomposition of urea

2020 ◽  
Author(s):  
J. Honorien ◽  
R. Fournet ◽  
P.-A. Glaude ◽  
B. Sirjean
Keyword(s):  
Thermal Decomposition ◽  
Gas Phase ◽  
Theoretical Study

Molecular modelling approach to elucidate the thermal decomposition routes of vanillin

2017 ◽  
Vol 41 (17) ◽  
pp. 8845-8859 ◽  
Author(s):  
Anand Mohan Verma ◽  
Nanda Kishore
Keyword(s):  
Thermal Decomposition ◽  
Gas Phase ◽  
Molecular Modelling ◽  
Model Compound ◽  
Theoretical Study ◽  
Reaction Pathways ◽  
Competitive Reaction ◽  
Bio Oil ◽  
Solvation Models ◽  
Modelling Approach

Gas phase pyrolytic studies of vanillin, which is a promising model compound of lignin-derived bio-oil, were performed using the B3LYP/6-311+g(d,p) level of theory under the DFT framework. This theoretical study unravels and elucidates the competitive reaction pathways for the production of various products and their kinetics. The reaction kinetics are presented using both gas phase and solvation models.

Theoretical study of the mechanism of thermal decomposition of carbonate esters in the gas phase

2004 ◽  
Vol 18 (2) ◽  
pp. 134-141 ◽  
Author(s):  
Rafael Notario ◽  
Jairo Quijano ◽  
Claudia Sánchez ◽  
Ederley Vélez
Keyword(s):  
Thermal Decomposition ◽  
Gas Phase ◽  
Theoretical Study ◽  
Mechanism Of Thermal Decomposition

Theoretical study on thermal decomposition kinetics of allyl formates in the gas phase

2013 ◽  
Vol 1019 ◽  
pp. 48-54 ◽  
Author(s):  
José R. Mora ◽  
Carmen Daniris Perez ◽  
Alexis Maldonado ◽  
Marcos Loroño ◽  
Tania Córdova ◽  
...  
Keyword(s):  
Thermal Decomposition ◽  
Gas Phase ◽  
Theoretical Study ◽  
Decomposition Kinetics ◽  
Thermal Decomposition Kinetics ◽  
Kinetics Of

Photoelectron Spectroscopy and Theoretical Study of AlnC5-/0 (n = 1-5) clusters: Structural Evolution, Relative Stability of Star-Like Cluster, and Planar Tetracoordinate Carbon Structure

2021 ◽  
Author(s):  
Chao-Jiang Zhang ◽  
Peng Wang ◽  
Xi-Ling Xu ◽  
Hong-Guang Xu ◽  
Weijun Zheng
Keyword(s):  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Relative Stability ◽  
Theoretical Study ◽  
Structural Evolution ◽  
Carbon Structure ◽  
Anion Photoelectron Spectroscopy

The AlnC5- (n = 1-5) clusters were detected in the gas-phase and were investigated by mass-selected anion photoelectron spectroscopy. The structures of AlnC5-/0 (n = 1-5) were explored by theoretical...

scholarly journals Theoretical study of the pyrolysis of β-1,4-xylan: a detailed investigation on unimolecular concerted reactions

2021 ◽  
Vol 23 (4) ◽  
pp. 2605-2621
Author(s):  
M. Goussougli ◽  
B. Sirjean ◽  
P.-A. Glaude ◽  
R. Fournet
Keyword(s):  
Thermal Decomposition ◽  
Theoretical Study ◽  
First Time

A theoretical study of the thermal decomposition of β-1,4-xylan, a model polymer of hemicelluloses, is proposed for the first time.

Theoretical study of the mechanisms for the homogenous gas-phase elimination kinetics of some 2-hydroxynitroalkanes

2006 ◽  
Vol 19 (12) ◽  
pp. 836-840 ◽  
Author(s):  
Rafael Añez ◽  
Rodolfo Izquierdo ◽  
Alba Vidal ◽  
Tania Cordova ◽  
Aníbal Sierraalta ◽  
...  
Keyword(s):  
Gas Phase ◽  
Theoretical Study ◽  
Elimination Kinetics ◽  
Kinetics Of ◽  
Phase Elimination
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