Coupled reaction mechanism reduction for the hetero-/homogeneous combustion of syngas over platinum

In this work, we apply a sequence of concepts for mechanism reduction on one reaction mechanism including novel quality control. We introduce a moment-based accuracy rating method for species profiles. The concept is used for a necessity-based mechanism reduction utilizing 0D reactors. Thereafter a stochastic reactor model for internal combustion engines is applied to control the quality of the reduced reaction mechanism during the expansion phase of the engine. This phase is sensitive on engine out emissions, and is often not considered in mechanism reduction work. The proposed process allows to compile highly reduced reaction schemes for computational fluid dynamics application for internal combustion engine simulations. It is demonstrated that the resulting reduced mechanisms predict combustion and emission formation in engines with accuracies comparable to the original detailed scheme.

Download Full-text

Reaction Mechanism Reduction and Optimization Using Genetic Algorithms

Industrial & Engineering Chemistry Research ◽

10.1021/ie049409d ◽

2005 ◽

Vol 44 (4) ◽

pp. 658-667 ◽

Cited By ~ 19

Author(s):

Lionel Elliott ◽

Derek B. Ingham ◽

Adrian G. Kyne ◽

Nicolae S. Mera ◽

Mohamed Pourkashanian ◽

...

Keyword(s):

Genetic Algorithms ◽

Reaction Mechanism ◽

Mechanism Reduction

Download Full-text

Systematic Reduction of Detailed Chemical Reaction Mechanisms for Engine Applications

ASME 2016 Internal Combustion Engine Fall Technical Conference ◽

10.1115/icef2016-9304 ◽

2016 ◽

Cited By ~ 3

Author(s):

Lars Seidel ◽

Corinna Netzer ◽

Martin Hilbig ◽

Fabian Mauss ◽

Christian Klauer ◽

...

Keyword(s):

Reaction Mechanism ◽

Internal Combustion Engines ◽

Combustion Engine ◽

Internal Combustion ◽

Combustion Engines ◽

Reactor Model ◽

Mechanism Reduction ◽

Rating Method ◽

Chemical Reaction Mechanisms

In this work we apply a sequence of concepts for mechanism reduction on one reaction mechanism including novel quality control. We introduce a moment based accuracy rating method for species profiles. The concept is used for a necessity based mechanism reduction utilizing 0D reactors. Thereafter a stochastic reactor model (SRM) for internal combustion engines is applied to control the quality of the reduced reaction mechanism during the expansion phase of the engine. This phase is sensitive on engine out emissions, and is often not considered in mechanism reduction work. The proposed process allows to compile highly reduced reaction schemes for CFD application for internal combustion engine simulations. It is demonstrated that the resulting reduced mechanisms predict combustion and emission formation in engines with accuracies comparable to the original detailed scheme.

Download Full-text

Reaction mechanism reduction and optimisation for modelling aviation fuel oxidation using standard and hybrid genetic algorithms

Computers & Chemical Engineering ◽

10.1016/j.compchemeng.2006.01.003 ◽

2006 ◽

Vol 30 (5) ◽

pp. 889-900 ◽

Cited By ~ 24

Author(s):

Lionel Elliott ◽

Derek B. Ingham ◽

Adrian G. Kyne ◽

Nicolae S. Mera ◽

Mohamed Pourkashanian ◽

...

Keyword(s):

Genetic Algorithms ◽

Reaction Mechanism ◽

Aviation Fuel ◽

Fuel Oxidation ◽

Mechanism Reduction ◽

Hybrid Genetic Algorithms

Download Full-text

Reaction Mechanism Reduction for Ozone-Enhanced CH4/Air Combustion by a Combination of Directed Relation Graph with Error Propagation, Sensitivity Analysis and Quasi-Steady State Assumption

Energies ◽

10.3390/en11061470 ◽

2018 ◽

Vol 11 (6) ◽

pp. 1470 ◽

Cited By ~ 2

Author(s):

Yingzu Liu ◽

Zhihua Wang ◽

Liang Li ◽

Kaidi Wan ◽

Kefa Cen

Keyword(s):

Sensitivity Analysis ◽

Steady State ◽

Reaction Mechanism ◽

Error Propagation ◽

Quasi Steady State ◽

Mechanism Reduction ◽

Steady State Assumption ◽

Relation Graph ◽

State Assumption

Download Full-text

Reaction mechanism reduction for higher hydrocarbons by the ILDM method

Proceedings of the Combustion Institute ◽

10.1016/s0082-0784(00)80558-5 ◽

2000 ◽

Vol 28 (2) ◽

pp. 1607-1614 ◽

Cited By ~ 27

Author(s):

Chrys Correa ◽

Holger Niemann ◽

Berthold Schramm ◽

Jürgen Warnatz

Keyword(s):

Reaction Mechanism ◽

Mechanism Reduction ◽

Higher Hydrocarbons

Download Full-text

Arylation of enelactams using TIPSOTf: reaction scope and mechanistic insight

Organic Chemistry Frontiers ◽

10.1039/d0qo01396j ◽

2021 ◽

Author(s):

Tomasz J. Idzik ◽

Zofia M. Myk ◽

Łukasz Struk ◽

Magdalena Perużyńska ◽

Gabriela Maciejewska ◽

...

Keyword(s):

Reaction Mechanism ◽

Multinuclear Nmr ◽

Mechanistic Insight ◽

Nmr Study ◽

Wide Range

Triisopropylsilyltrifluoromethanesulfonate can be effectively used for the arylation of a wide range of enelactams. The multinuclear NMR study provided deep insights into the reaction mechanism.

Download Full-text