Comparison of global and local sensitivity techniques for rate constants determined using complex reaction mechanisms

2001 ◽  
Vol 33 (12) ◽  
pp. 784-802 ◽  
Author(s):  
James J. Scire ◽  
Frederick L. Dryer ◽  
Richard A. Yetter
Keyword(s):  
Rate Constants ◽  
Reaction Mechanisms ◽  
Complex Reaction ◽  
Local Sensitivity ◽  
Global And Local

Determination of Complex Reaction Mechanisms

2006 ◽  
Author(s):  
John Ross ◽  
Igor Schreiber ◽  
Marcel O. Vlad
Keyword(s):  
Reaction Mechanism ◽  
Reaction Mechanisms ◽  
Reaction Pathway ◽  
Chemical Species ◽  
Rate Coefficients ◽  
Chemical System ◽  
Evolutionary Development ◽  
Complex Reaction ◽  
Oscillatory Reactions

In a chemical system with many chemical species several questions can be asked: what species react with other species: in what temporal order: and with what results? These questions have been asked for over one hundred years about simple and complex chemical systems, and the answers constitute the macroscopic reaction mechanism. In Determination of Complex Reaction Mechanisms authors John Ross, Igor Schreiber, and Marcel Vlad present several systematic approaches for obtaining information on the causal connectivity of chemical species, on correlations of chemical species, on the reaction pathway, and on the reaction mechanism. Basic pulse theory is demonstrated and tested in an experiment on glycolysis. In a second approach, measurements on time series of concentrations are used to construct correlation functions and a theory is developed which shows that from these functions information may be inferred on the reaction pathway, the reaction mechanism, and the centers of control in that mechanism. A third approach is based on application of genetic algorithm methods to the study of the evolutionary development of a reaction mechanism, to the attainment given goals in a mechanism, and to the determination of a reaction mechanism and rate coefficients by comparison with experiment. Responses of non-linear systems to pulses or other perturbations are analyzed, and mechanisms of oscillatory reactions are presented in detail. The concluding chapters give an introduction to bioinformatics and statistical methods for determining reaction mechanisms.

scholarly journals Reaction Mechanisms and Rate Constants of Auto‐Catalytic Urethane Formation and Cleavage Reactions

ChemistryOpen ◽  
2021 ◽  
Author(s):  
Christoph Gertig ◽  
Eric Erdkamp ◽  
Andreas Ernst ◽  
Carl Hemprich ◽  
Leif C. Kröger ◽  
...  
Keyword(s):  
Rate Constants ◽  
Reaction Mechanisms ◽  
Urethane Formation ◽  
Cleavage Reactions

scholarly journals Analyzing Complex Reaction Mechanisms Using Path Sampling

2016 ◽  
Vol 12 (11) ◽  
pp. 5398-5410 ◽  
Author(s):  
Titus S. van Erp ◽  
Mahmoud Moqadam ◽  
Enrico Riccardi ◽  
Anders Lervik
Keyword(s):  
Reaction Mechanisms ◽  
Complex Reaction ◽  
Path Sampling

scholarly journals Electrochemistry as a Tool for Studies of Complex Reaction Mechanisms: The Case of the Atmospheric Aqueous-Phase Aging of Catechols

2019 ◽  
Vol 53 (19) ◽  
pp. 11195-11203 ◽  
Author(s):  
Kristijan Vidović ◽  
Ana Kroflič ◽  
Primož Jovanovič ◽  
Martin Šala ◽  
Irena Grgić
Keyword(s):  
Aqueous Phase ◽  
Reaction Mechanisms ◽  
Complex Reaction

scholarly journals Investigation of the effect of correlated uncertain rate parameters via the calculation of global and local sensitivity indices

2017 ◽  
Vol 56 (3) ◽  
pp. 864-889 ◽  
Author(s):  
É. Valkó ◽  
T. Varga ◽  
A. S. Tomlin ◽  
Á. Busai ◽  
T. Turányi
Keyword(s):  
Local Sensitivity ◽  
Sensitivity Indices ◽  
Global And Local

scholarly journals Complex Reaction Environments and Competing Reaction Mechanisms in Zeolite Catalysis: Insights from Advanced Molecular Dynamics

2015 ◽  
Vol 21 (26) ◽  
pp. 9385-9396 ◽  
Author(s):  
Kristof De Wispelaere ◽  
Bernd Ensing ◽  
An Ghysels ◽  
Evert Jan Meijer ◽  
Veronique Van Speybroeck
Keyword(s):  
Molecular Dynamics ◽  
Reaction Mechanisms ◽  
Complex Reaction ◽  
Zeolite Catalysis

scholarly journals Theoretical investigation of the reaction mechanisms and kinetics of CFCl2CH2O2 and ClO in the atmosphere

RSC Advances ◽  
2020 ◽  
Vol 10 (44) ◽  
pp. 26433-26442
Author(s):  
Yunju Zhang ◽  
Bing He
Keyword(s):  
Theoretical Investigation ◽  
Rate Constants ◽  
Reaction Mechanisms ◽  
Basis Sets ◽  
Thermal Rate Constants ◽  
Product Distributions ◽  
Kinetics Of

The reaction between CFCl2CH2O2 radicals and ClO was studied using the B3LYP and CCSD(T) methods associated with the 6-311++G(d,p) and cc-pVTZ basis sets, and subsequently RRKM-TST theory was used to predict the thermal rate constants and product distributions.

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