Automated generation of kinetic chemical mechanisms using rewriting

Olivier Bournez; Guy Marie Côme; Valérie Conraud; Hélène Kirchner; Liliana Ibǎnescu

doi:10.1007/3-540-44863-2_37

Automated generation of kinetic chemical mechanisms using rewriting

Olivier Bournez
, Guy Marie Côme
, Valérie Conraud
, Hélène Kirchner
, Liliana Ibǎnescu

LORIA and INRIA Lorraine
Département de Chimie Physique des Réactions (DCPR)
Nancy Université

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

3 Citations (Scopus)

Abstract

Several software systems have been developed recently for the automated generation of combustion reactions kinetic mechanisms using different representations of species and reactions and different generation algorithms. In parallel, several software systems based on rewriting have been developed for the easy modeling and prototyping of systems using rules controlled by strategies. This paper presents our current experience in using the rewrite system ELAN for prototyping the automatic generation of the combustion reactions mechanisms previously implemented in the EXGAS kinetic mechanism generator system. We describe how to express in ELAN acyclic and cyclic molecules, reactants, elementary reactions and the primary mechanism for acyclic species. Examples and generated outputs are given.

Original language	English
Title of host publication	Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
Editors	Peter M.A. Sloot, David Abramson, Alexander V. Bogdanov, Yuriy E. Gorbachev, Jack J. Dongarra, Albert Y. Zomaya
Publisher	Springer Verlag
Pages	367-376
Number of pages	10
ISBN (Print)	9783540401964
DOIs	https://doi.org/10.1007/3-540-44863-2_37
Publication status	Published - 1 Jan 2003
Externally published	Yes

Publication series

Name	Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
Volume	2659
ISSN (Print)	0302-9743
ISSN (Electronic)	1611-3349

Access to Document

10.1007/3-540-44863-2_37

Cite this

Bournez, O., Côme, G. M., Conraud, V., Kirchner, H., & Ibǎnescu, L. (2003). Automated generation of kinetic chemical mechanisms using rewriting. In P. M. A. Sloot, D. Abramson, A. V. Bogdanov, Y. E. Gorbachev, J. J. Dongarra, & A. Y. Zomaya (Eds.), Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) (pp. 367-376). (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics); Vol. 2659). Springer Verlag. https://doi.org/10.1007/3-540-44863-2_37

Bournez, Olivier ; Côme, Guy Marie ; Conraud, Valérie et al. / Automated generation of kinetic chemical mechanisms using rewriting. Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). editor / Peter M.A. Sloot ; David Abramson ; Alexander V. Bogdanov ; Yuriy E. Gorbachev ; Jack J. Dongarra ; Albert Y. Zomaya. Springer Verlag, 2003. pp. 367-376 (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)).

@inbook{85b594d925d6421f93e44bde895e2fa8,

title = "Automated generation of kinetic chemical mechanisms using rewriting",

abstract = "Several software systems have been developed recently for the automated generation of combustion reactions kinetic mechanisms using different representations of species and reactions and different generation algorithms. In parallel, several software systems based on rewriting have been developed for the easy modeling and prototyping of systems using rules controlled by strategies. This paper presents our current experience in using the rewrite system ELAN for prototyping the automatic generation of the combustion reactions mechanisms previously implemented in the EXGAS kinetic mechanism generator system. We describe how to express in ELAN acyclic and cyclic molecules, reactants, elementary reactions and the primary mechanism for acyclic species. Examples and generated outputs are given.",

author = "Olivier Bournez and C{\^o}me, \{Guy Marie\} and Val{\'e}rie Conraud and H{\'e}l{\`e}ne Kirchner and Liliana Ibǎnescu",

year = "2003",

month = jan,

day = "1",

doi = "10.1007/3-540-44863-2\_37",

language = "English",

isbn = "9783540401964",

series = "Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)",

publisher = "Springer Verlag",

pages = "367--376",

editor = "Sloot, \{Peter M.A.\} and David Abramson and Bogdanov, \{Alexander V.\} and Gorbachev, \{Yuriy E.\} and Dongarra, \{Jack J.\} and Zomaya, \{Albert Y.\}",

booktitle = "Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)",

}

Bournez, O, Côme, GM, Conraud, V, Kirchner, H & Ibǎnescu, L 2003, Automated generation of kinetic chemical mechanisms using rewriting. in PMA Sloot, D Abramson, AV Bogdanov, YE Gorbachev, JJ Dongarra & AY Zomaya (eds), Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics), vol. 2659, Springer Verlag, pp. 367-376. https://doi.org/10.1007/3-540-44863-2_37

Automated generation of kinetic chemical mechanisms using rewriting. / Bournez, Olivier; Côme, Guy Marie; Conraud, Valérie et al.
Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). ed. / Peter M.A. Sloot; David Abramson; Alexander V. Bogdanov; Yuriy E. Gorbachev; Jack J. Dongarra; Albert Y. Zomaya. Springer Verlag, 2003. p. 367-376 (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics); Vol. 2659).

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

TY - CHAP

T1 - Automated generation of kinetic chemical mechanisms using rewriting

AU - Bournez, Olivier

AU - Côme, Guy Marie

AU - Conraud, Valérie

AU - Kirchner, Hélène

AU - Ibǎnescu, Liliana

PY - 2003/1/1

Y1 - 2003/1/1

N2 - Several software systems have been developed recently for the automated generation of combustion reactions kinetic mechanisms using different representations of species and reactions and different generation algorithms. In parallel, several software systems based on rewriting have been developed for the easy modeling and prototyping of systems using rules controlled by strategies. This paper presents our current experience in using the rewrite system ELAN for prototyping the automatic generation of the combustion reactions mechanisms previously implemented in the EXGAS kinetic mechanism generator system. We describe how to express in ELAN acyclic and cyclic molecules, reactants, elementary reactions and the primary mechanism for acyclic species. Examples and generated outputs are given.

AB - Several software systems have been developed recently for the automated generation of combustion reactions kinetic mechanisms using different representations of species and reactions and different generation algorithms. In parallel, several software systems based on rewriting have been developed for the easy modeling and prototyping of systems using rules controlled by strategies. This paper presents our current experience in using the rewrite system ELAN for prototyping the automatic generation of the combustion reactions mechanisms previously implemented in the EXGAS kinetic mechanism generator system. We describe how to express in ELAN acyclic and cyclic molecules, reactants, elementary reactions and the primary mechanism for acyclic species. Examples and generated outputs are given.

U2 - 10.1007/3-540-44863-2_37

DO - 10.1007/3-540-44863-2_37

M3 - Chapter

AN - SCOPUS:35248833016

SN - 9783540401964

T3 - Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)

SP - 367

EP - 376

BT - Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)

A2 - Sloot, Peter M.A.

A2 - Abramson, David

A2 - Bogdanov, Alexander V.

A2 - Gorbachev, Yuriy E.

A2 - Dongarra, Jack J.

A2 - Zomaya, Albert Y.

PB - Springer Verlag

ER -

Bournez O, Côme GM, Conraud V, Kirchner H, Ibǎnescu L. Automated generation of kinetic chemical mechanisms using rewriting. In Sloot PMA, Abramson D, Bogdanov AV, Gorbachev YE, Dongarra JJ, Zomaya AY, editors, Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). Springer Verlag. 2003. p. 367-376. (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)). doi: 10.1007/3-540-44863-2_37

Automated generation of kinetic chemical mechanisms using rewriting

Abstract

Publication series

Access to Document

Fingerprint

Cite this