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Abstract:
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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. |