Abstract
Octane number of gasoline as fuel for gasoline engine is defined by the mixture ratio of isooctane (octane number is 100) and n-heptane (octane number is 0). In present study, molecular dynamics simulation of liquid isooctane or n-heptane is performed under a few temperatures. Five kinds of kinetic energy and power spectrum of each organic molecule are analyzed. Total, translational, rotational, Coriolis' and vibrational kinetic energies are defined and computed. Power spectrum of each C atom is calculated from autocorrelation function of its velocity and compared with infrared absorption (IR) spectrum.
