DocumentCode :
2706551
Title :
The study of computational chemistry simulation of Ferrocene for solid propellant
Author :
Srihakulung, Ornin
Author_Institution :
Defence Technol. Inst., Nonthaburi, Thailand
fYear :
2015
fDate :
23-25 April 2015
Firstpage :
143
Lastpage :
146
Abstract :
Ferrocene (Fe(C5H5)2) is an organometallic compound which its structure consists of two cyclopentadienyl (Cp) rings bound on opposite sides of a central metal atom. This compound is usually added into rocket´s solid propellant as a burning rate catalyst. However, this composition always migrates from the propellant system by both diffusion and surface migration mechanism that causes the unpredictability of the burning rate which in turn renders unpredictable rocket performance Therefore, the study of the method to investigate the role of Ferrocene in biological systems is highly significant. This paper proposes the use of molecular simulation to study the properties of Ferrocene molecular systems to get a deeper understanding of the physics of electronic correlation in real materials. The result from the studies shows that Gaussian and Monte Carlo is the suitable method to simulate the role of Ferrocene in biological systems.
Keywords :
Gaussian processes; Monte Carlo methods; aerospace propulsion; combustion; iron compounds; propellants; Fe(C5H5)2; Ferrocene molecular systems; Gaussian method; Monte Carlo method; burning rate catalyst; computational chemistry simulation; cyclopentadienyl rings; diffusion mechanism; electronic correlation; molecular simulation; organometallic compound; solid propellant; surface migration mechanism; Chemistry; Compounds; Computational modeling; Metals; Monte Carlo methods; Propulsion; Solids;
fLanguage :
English
Publisher :
ieee
Conference_Titel :
Defence Technology (ACDT), 2015 Asian Conference on
Conference_Location :
Hua Hin
Print_ISBN :
978-1-4799-8166-3
Type :
conf
DOI :
10.1109/ACDT.2015.7111600
Filename :
7111600
Link To Document :
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