Computational Design of Biofuels from Isoprenoids

Biofuels present a very promising direction for sustainable and renewable energy materials. A particular class of compounds that show great potential as biofuels are terpenoids. These abundant organics compose ca. 60 % of all natural compounds, and to date 60,000 natural terpenoids are known. In this project we suggest a novel pathway for rational design of new biofuels. To this end we propose a computational approach, wherein we perform a systematic study of the inherent thermodynamic properties of some promising high-energy terpene molecules that show good compatibility with petroleum fuels criteria, including their heats of combustion and formation. In particular we employ density functional theory and ab-initio quantum chemistry methods, as well as classical molecular dynamics simulations. We show that by using quantum chemistry calculations, the initial design phase of the compatibility of potential fuel replacements by experimental trial and error can be skipped, saving time and money, and with no contribution to environmental pollution.