Thermochemistry of aluminum species for combustion modeling from Ab Initio molecular orbital calculations
Identifieur interne : 001062 ( Istex/Checkpoint ); précédent : 001061; suivant : 001063Thermochemistry of aluminum species for combustion modeling from Ab Initio molecular orbital calculations
Auteurs : Mark T. Swihart [États-Unis] ; Laurent Catoire [France]Source :
- Combustion and Flame [ 0010-2180 ] ; 2000.
Abstract
High accuracy Ab Initio methods for computational thermochemistry have been applied to aluminum compounds expected to be present during combustion of aluminum particles. The computed enthalpies of formation at 298.15 K agree well with experimental values from the literature for AlCl, AlCl3, AlO, AlOAl, linear OAlO, planar Al2O2, AlOH, AlH, and AlN. The agreement is fair for AlCl2. Major revisions to the recommended thermochemistry must be considered for OAlCl, OAlH, OAlOH, and AlC. This is not surprising since the thermodynamic data for OAlCl, OAlH, OAlOH, and AlC are given in the literature as rough estimates. Calculated thermochemical data are also presented for several species never studied experimentally, including AlH2, AlH3, AlOO, cyclic-AlO2, linear AlOAlO, AlHCl, AlHCl2, and others. Based on the performance of the CBS-Q and G2 methods observed in other systems, the calculated enthalpies of formation would be expected to be accurate to within ±1 to 2 kcal mol−1. However, relatively large differences between the results from the CBS-Q and G2 methods for the aluminum oxides indicate that the uncertainties are slightly larger for these compounds. The thermochemistry proposed here is shown to predict substantially different equilibrium composition from the thermochemistry previously available in the literature.
Url:
DOI: 10.1016/S0010-2180(99)00128-5
Affiliations:
Links toward previous steps (curation, corpus...)
Links to Exploration step
ISTEX:0CD65AD258F02ECD53AE490B77F65977665B0231Le document en format XML
<record><TEI wicri:istexFullTextTei="biblStruct"><teiHeader><fileDesc><titleStmt><title xml:lang="en">Thermochemistry of aluminum species for combustion modeling from Ab Initio molecular orbital calculations</title><author><name sortKey="Swihart, Mark T" sort="Swihart, Mark T" uniqKey="Swihart M" first="Mark T." last="Swihart">Mark T. Swihart</name></author><author><name sortKey="Catoire, Laurent" sort="Catoire, Laurent" uniqKey="Catoire L" first="Laurent" last="Catoire">Laurent Catoire</name></author></titleStmt><publicationStmt><idno type="wicri:source">ISTEX</idno><idno type="RBID">ISTEX:0CD65AD258F02ECD53AE490B77F65977665B0231</idno><date when="2000" year="2000">2000</date><idno type="doi">10.1016/S0010-2180(99)00128-5</idno><idno type="url">https://api.istex.fr/document/0CD65AD258F02ECD53AE490B77F65977665B0231/fulltext/pdf</idno><idno type="wicri:Area/Istex/Corpus">001815</idno><idno type="wicri:explorRef" wicri:stream="Istex" wicri:step="Corpus" wicri:corpus="ISTEX">001815</idno><idno type="wicri:Area/Istex/Curation">001813</idno><idno type="wicri:Area/Istex/Checkpoint">001062</idno><idno type="wicri:explorRef" wicri:stream="Istex" wicri:step="Checkpoint">001062</idno></publicationStmt><sourceDesc><biblStruct><analytic><title level="a" type="main" xml:lang="en">Thermochemistry of aluminum species for combustion modeling from Ab Initio molecular orbital calculations</title><author><name sortKey="Swihart, Mark T" sort="Swihart, Mark T" uniqKey="Swihart M" first="Mark T." last="Swihart">Mark T. Swihart</name><affiliation wicri:level="1"><country wicri:rule="url">États-Unis</country></affiliation><affiliation wicri:level="4"><country xml:lang="fr">États-Unis</country><wicri:regionArea>Department of Chemical Engineering, University at Buffalo (SUNY), Buffalo, NY 14260-4200</wicri:regionArea><orgName type="university">Université d'État de New York à Buffalo</orgName><placeName><settlement type="city">Buffalo (New York)</settlement><region type="state">État de New York</region></placeName></affiliation></author><author><name sortKey="Catoire, Laurent" sort="Catoire, Laurent" uniqKey="Catoire L" first="Laurent" last="Catoire">Laurent Catoire</name><affiliation wicri:level="1"><country xml:lang="fr">France</country><wicri:regionArea>Laboratoire de Combustion et Systèmes Réactifs (LCSR), CNRS, and University of Orleans, 1C, av. de la Recherche Scientifique, 45071 Orleans, Cedex 2</wicri:regionArea><wicri:noRegion>Cedex 2</wicri:noRegion><wicri:noRegion>Cedex 2</wicri:noRegion></affiliation></author></analytic><monogr></monogr><series><title level="j">Combustion and Flame</title><title level="j" type="abbrev">CNF</title><idno type="ISSN">0010-2180</idno><imprint><publisher>ELSEVIER</publisher><date type="published" when="2000">2000</date><biblScope unit="volume">121</biblScope><biblScope unit="issue">1–2</biblScope><biblScope unit="page" from="210">210</biblScope><biblScope unit="page" to="222">222</biblScope></imprint><idno type="ISSN">0010-2180</idno></series><idno type="istex">0CD65AD258F02ECD53AE490B77F65977665B0231</idno><idno type="DOI">10.1016/S0010-2180(99)00128-5</idno><idno type="PII">S0010-2180(99)00128-5</idno></biblStruct></sourceDesc><seriesStmt><idno type="ISSN">0010-2180</idno></seriesStmt></fileDesc><profileDesc><textClass></textClass><langUsage><language ident="en">en</language></langUsage></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">High accuracy Ab Initio methods for computational thermochemistry have been applied to aluminum compounds expected to be present during combustion of aluminum particles. The computed enthalpies of formation at 298.15 K agree well with experimental values from the literature for AlCl, AlCl3, AlO, AlOAl, linear OAlO, planar Al2O2, AlOH, AlH, and AlN. The agreement is fair for AlCl2. Major revisions to the recommended thermochemistry must be considered for OAlCl, OAlH, OAlOH, and AlC. This is not surprising since the thermodynamic data for OAlCl, OAlH, OAlOH, and AlC are given in the literature as rough estimates. Calculated thermochemical data are also presented for several species never studied experimentally, including AlH2, AlH3, AlOO, cyclic-AlO2, linear AlOAlO, AlHCl, AlHCl2, and others. Based on the performance of the CBS-Q and G2 methods observed in other systems, the calculated enthalpies of formation would be expected to be accurate to within ±1 to 2 kcal mol−1. However, relatively large differences between the results from the CBS-Q and G2 methods for the aluminum oxides indicate that the uncertainties are slightly larger for these compounds. The thermochemistry proposed here is shown to predict substantially different equilibrium composition from the thermochemistry previously available in the literature.</div></front></TEI><affiliations><list><country><li>France</li><li>États-Unis</li></country><region><li>État de New York</li></region><settlement><li>Buffalo (New York)</li></settlement><orgName><li>Université d'État de New York à Buffalo</li></orgName></list><tree><country name="États-Unis"><noRegion><name sortKey="Swihart, Mark T" sort="Swihart, Mark T" uniqKey="Swihart M" first="Mark T." last="Swihart">Mark T. Swihart</name></noRegion><name sortKey="Swihart, Mark T" sort="Swihart, Mark T" uniqKey="Swihart M" first="Mark T." last="Swihart">Mark T. Swihart</name></country><country name="France"><noRegion><name sortKey="Catoire, Laurent" sort="Catoire, Laurent" uniqKey="Catoire L" first="Laurent" last="Catoire">Laurent Catoire</name></noRegion></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
EXPLOR_STEP=$WICRI_ROOT/Wicri/Sante/explor/ParkinsonFranceV1/Data/Istex/Checkpoint
HfdSelect -h $EXPLOR_STEP/biblio.hfd -nk 001062 | SxmlIndent | more
Ou
HfdSelect -h $EXPLOR_AREA/Data/Istex/Checkpoint/biblio.hfd -nk 001062 | SxmlIndent | more
Pour mettre un lien sur cette page dans le réseau Wicri
{{Explor lien
|wiki= Wicri/Sante
|area= ParkinsonFranceV1
|flux= Istex
|étape= Checkpoint
|type= RBID
|clé= ISTEX:0CD65AD258F02ECD53AE490B77F65977665B0231
|texte= Thermochemistry of aluminum species for combustion modeling from Ab Initio molecular orbital calculations
}}
| This area was generated with Dilib version V0.6.29. |  |