Methane Oxidation over PdO(101) Revealed by First-Principles Kinetic Modeling

2015 ◽  
Vol 137 (37) ◽  
pp. 12035-12044 ◽  
Author(s):  
Maxime Van den Bossche ◽  
Henrik Grönbeck
Keyword(s):  
Methane Oxidation ◽  
Kinetic Modeling ◽  
First Principles

Review and Analysis of Bluff Body Flame Stabilization Data

2008 ◽  
Author(s):  
Sajjad A. Husain ◽  
Ganesh Nair ◽  
Santosh Shanbhogue ◽  
Tim C. Lieuwen
Keyword(s):  
Activation Energy ◽  
Kinetic Modeling ◽  
First Principles ◽  
Bluff Body ◽  
Large Range ◽  
Flame Stabilization ◽  
Local Extinction ◽  
Data Set ◽  
Flame Sheet ◽  
Semi Empirical

This paper compiles and analyzes bluff body stabilized flame blowoff data from the literature. Many of these studies contain semi-empirical blowoff correlations that are, in essence, Damko¨hler number correlations of their data. This paper re-analyzes these data, utilizing various Damko¨hler number correlations based upon detailed kinetic modeling for determining chemical time scales. While the results from this compilation are similar to that deduced from many earlier studies, it demonstrates that a rather comprehensive data set taken over a large range of conditions can be correlated from “first-principles” based calculations that do not rely on empirical fits or adjustable constants (e.g., global activation energy or pressure exponents). The paper then discusses the implications of these results on understanding of blowoff. Near blowoff flames experience local extinction of the flame sheet, manifested as “holes” that form and convect downstream. However, local extinction is distinct from blowoff — in fact, under certain conditions the flame can apparently persist indefinitely with certain levels of local extinction. We hypothesize that simple Damko¨hler number correlations contain the essential physics describing this first stage of blowoff; i.e., they are correlations for the conditions where local extinction on the flame begins, but do not fundamentally describe the ultimate blowoff condition itself. However, such correlations are reasonably successful in correlating blowoff limits because the ultimate blowoff event appears to be correlated to some extent to the onset of this first stage.

Temperature-programed reduction of unpromoted MoS2-based hydrodesulfurization catalysts: Experiments and kinetic modeling from first principles

2009 ◽  
Vol 267 (1) ◽  
pp. 67-77 ◽  
Author(s):  
Nicolas Dinter ◽  
Marko Rusanen ◽  
Pascal Raybaud ◽  
Slavik Kasztelan ◽  
Pedro da Silva ◽  
...  
Keyword(s):  
Kinetic Modeling ◽  
First Principles ◽  
Hydrodesulfurization Catalysts

Towards first-principles based kinetic modeling of biomass fast pyrolysis

2017 ◽  
Vol 7 (3) ◽  
pp. 305-317 ◽  
Author(s):  
Arturo Gonzalez-Quiroga ◽  
Kevin M. Van Geem ◽  
Guy B. Marin
Keyword(s):  
Kinetic Modeling ◽  
First Principles ◽  
Fast Pyrolysis ◽  
Biomass Fast Pyrolysis

scholarly journals First-principles-informed energy span and microkinetic analysis of ethanol catalytic conversion to 1,3-butadiene on MgO

2021 ◽  
Author(s):  
Astrid Boje ◽  
William E Taifan ◽  
Henrik Ström ◽  
Tomáš Bučko ◽  
Jonas Baltrusaitis ◽  
...  
Keyword(s):  
Kinetic Modeling ◽  
Process Design ◽  
First Principles ◽  
Catalytic Conversion ◽  
Single Step

Kinetic modeling of single-step catalytic conversion of ethanol to 1,3-butadiene is necessary to inform accurate process design. This paper uses first-principles-informed energy span and microkinetic analysis to explore the reaction...

First-principles based kinetic modeling of effect of hydrogen on growth of carbon nanotubes

Carbon ◽  
2011 ◽  
Vol 49 (7) ◽  
pp. 2508-2521 ◽  
Author(s):  
I.V. Lebedeva ◽  
A.A. Knizhnik ◽  
A.V. Gavrikov ◽  
A.E. Baranov ◽  
B.V. Potapkin ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Kinetic Modeling ◽  
First Principles

scholarly journals Kinetic modeling of nitrous oxide decomposition on Fe-ZSM-5 in the presence of nitric oxide based on parameters obtained from first-principles calculations

2021 ◽  
Author(s):  
Sara Aranifard ◽  
Alexis T. Bell ◽  
Frerich J. Keil ◽  
Andreas Heyden
Keyword(s):  
Nitric Oxide ◽  
Nitrous Oxide ◽  
Water Vapor ◽  
Kinetic Modeling ◽  
First Principles ◽  
First Principles Calculations ◽  
Nitrous Oxide Decomposition ◽  
Oxide Decomposition ◽  
Presence And Absence

A variety of experiments for the N2O decomposition over Fe-ZSM-5 catalysts have been simulated in the presence and absence of small amounts of nitric oxide and water vapor.

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