Theoretical study of thermochemical properties of AlnCm clusters

Both lower and higher heating values of small AlnCm clusters (n = 0...5, m = 0...5) were estimated via thermochemical analysis based on quantum chemical calculations. Combustion enthalpies, the final temperature and the potential work that can be released during expansion of combustion products were...

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Bibliographic Details
Published inPhysica scripta Vol. 91; no. 1
Main Authors Starik, A M, Sharipov, A S, Loukhovitski, B I, Savel'ev, A M
Format Journal Article
LanguageEnglish
Published IOP Publishing 01.01.2016
Subjects
aluminium carbide
clusters
combustion heat
composite fuels
quantum chemistry
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Summary:Both lower and higher heating values of small AlnCm clusters (n = 0...5, m = 0...5) were estimated via thermochemical analysis based on quantum chemical calculations. Combustion enthalpies, the final temperature and the potential work that can be released during expansion of combustion products were calculated for such clusters assuming the chemical equilibrium in the combustion exhaust. The analysis of the potentialities of small AlnCm clusters as energetic materials was conducted. It was shown that the AlC4 and AlC5 clusters are very promising additives for highly energetic fuels. Combustion of these clusters in oxygen can provide very high temperature (∼5400 K for stoichiometric conditions). Moreover, such clusters can serve as unicomponent fuel. It was revealed that small clusters possess higher heating value than that for corresponding bulk material.
Bibliography:521848
Royal Swedish Academy of Sciences
ISSN:0031-8949
1402-4896
DOI:10.1088/0031-8949/91/1/013004