scholarly journals Ab Initio Kinetics of Initial Thermal Pyrolysis of Isopropyl Propionate: A Revisited Study

ACS Omega ◽  
2021 ◽  
Author(s):  
Tam V.-T. Mai ◽  
Lam K. Huynh
Keyword(s):  
Ab Initio ◽  
Thermal Pyrolysis ◽  
Kinetics Of

Dynamics and kinetics of the Si(1D) + H2/D2 reactions on a new global ab initio potential energy surface

2021 ◽  
Vol 23 (10) ◽  
pp. 6141-6153
Author(s):  
Jianwei Cao ◽  
Yanan Wu ◽  
Haitao Ma ◽  
Zhitao Shen ◽  
Wensheng Bian
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Molecular Dynamics Calculations ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics ◽  
Kinetics Of

Quantum dynamics and ring polymer molecular dynamics calculations reveal interesting dynamical and kinetic behaviors of an endothermic complex-forming reaction.

Ab initio studies on the decomposition kinetics of CF3OCF2O radical

2010 ◽  
Vol 17 (3) ◽  
pp. 415-422 ◽  
Author(s):  
Hari Ji Singh ◽  
Bhupesh Kumar Mishra
Keyword(s):  
Ab Initio ◽  
Decomposition Kinetics ◽  
Kinetics Of

Ab Initio Study on the Kinetics of Hydrogen Abstraction for the H + Alkene → H2+ Alkenyl Reaction Class

2007 ◽  
Vol 111 (11) ◽  
pp. 2156-2165 ◽  
Author(s):  
Lam K. Huynh ◽  
Sylwester Panasewicz ◽  
Artur Ratkiewicz ◽  
Thanh N. Truong
Keyword(s):  
Ab Initio ◽  
Hydrogen Abstraction ◽  
Ab Initio Study ◽  
Kinetics Of

scholarly journals On the Mechanism of Methane Conversion in the Nonсatalytic Processes of Its Thermal Pyrolysis and Steam and Carbon Dioxide Reforming

2021 ◽  
Author(s):  
E. Busillo ◽  
V. I. Savchenko ◽  
V. S. Arutyunov
Keyword(s):  
Carbon Dioxide ◽  
Methane Conversion ◽  
Carbon Dioxide Reforming ◽  
Temperature Range ◽  
Thermal Pyrolysis ◽  
First Order Kinetics ◽  
Initial Stage ◽  
Conversion Of Methane ◽  
Exponential Factors ◽  
Kinetics Of

Abstract A detailed kinetic modeling of the noncatalytic processes of thermal pyrolysis and steam and carbon dioxide reforming of methane revealed almost completely identical kinetics of the methane conversion in these processes. This suggests that, in the temperature range 1400–1800 K, the initial stage of conversion of methane in all these processes is its thermal pyrolysis. The modeling results agree well with the experimental data on methane pyrolysis. For the temperature range examined, the Arrhenius expressions (pre-exponential factors and activation energy) were obtained in the first-order kinetics approximation for the rate of methane conversion in the processes studied. The expressions derived may be useful for making preliminary estimates and carrying out engineering calculations.

Ab initio chemical kinetics of the CH2OO + C2F4 reaction

2018 ◽  
Vol 706 ◽  
pp. 280-284 ◽  
Author(s):  
Tam V.-T. Mai ◽  
Minh v. Duong ◽  
Hieu T. Nguyen ◽  
Kuang C. Lin ◽  
Lam K. Huynh
Keyword(s):  
Ab Initio ◽  
Chemical Kinetics ◽  
Kinetics Of

scholarly journals Kinetics of SiHCl3 and SiCl4 Evolution in Si(s)–HCl(g) System Simulated by Ab-initio MO

2000 ◽  
Vol 41 (3) ◽  
pp. 383-392
Author(s):  
Nagahiro Saito ◽  
Takahiro Ishizaki ◽  
Akio Fuwa
Keyword(s):  
Ab Initio ◽  
Ab Initio Mo ◽  
Kinetics Of
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