Octane number of commercial gasoline as fuel for Otto cycle engine is defined by the mixture ratio of isooctane (IUPAC name: 2,2,4-trimethylpentane) of which octane number is 100 and n-heptane of which octane number is 0. In present study, molecular dynamics simulation of air-fuel mixture of isooctane or n-heptane is performed under various temperature and compression ratio conditions. Four kinds of kinetic energy of each chemical spices are analyzed. Total, translational, rotational and internal vibrational energies are defined and computed. Especially, definition of rotationalkinetic energy for a molecule as non-rigid system is examined in detail. Simulated results are inconsistent with the principle of equipartition for kinetic energy.
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