Theoretical study of thermochemical properties of Al sub()nC sub()mclusters

• Published in: Physica scripta Vol. 91; no. 1
• Main Authors: Starik, A M, Sharipov, A S, Loukhovitski I, B, Savel'ev, A M
• Format: Journal Article
• Language: English
• Published: 01-01-2016
• Subjects: Aluminum nitride; Clusters; Combustion; Combustion products; Energetic materials; Fuels; Mathematical analysis; Thermochemical properties
• ISSN: 0031-8949; 1402-4896
• DOI: 10.1088/0031-8949/91/1/013004

Both lower and higher heating values of small Al sub()nC sub()mclusters (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 Al sub()nC sub()mclusters as energetic materials was conducted. It was shown that the AlC sub(4) and AlC sub(5) 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.