Computational design of biofuels from terpenes and terpenoids

Finding renewable energy sources as alternatives to petroleum-based fuels is a current global challenge. One approach to address the energy shortage problem is through biofuels. A promising family of biofuels that has many of the needed fuel characteristics is terpenes. Herein we present a combined theoretical and statistical model for calculating inherent thermodynamic properties of several promising terpenes, which show high compatibility with many criteria of petroleum-based fuels. We use density functional theory and ab initio quantum chemistry methods to compute the enthalpy of combustion, enthalpy of vaporization, enthalpy of formation, cetane number, boiling point and vapor pressure for a range of terpenes with good accuracy. The current in silico study presents a promising strategy for finding suitable petroleum substitutes, while avoiding costly experimental trial and error approaches.