The study of computational chemistry simulation of Ferrocene for solid propellant

Ferrocene (Fe(C₅H₅)₂) is an organometallic compound which its structure consists of two cyclopentadienyl (C_p) 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.