In 2016 Jet fuel represented an annual expense to airlines of 135 billion dollars.  This expense can be reduced in a number of ways, but one way is to develop higher performing fuels, with increased energy content.  These fuels decrease the weight and volume of fuel needed to complete a flight.  Renewable bio-derived fuels may offer a path forward to developing High Performance Fuels (HPF). A wide variety of bio-derived molecules can be synthesized with chemical structures that appear promising in terms of their energy content, but often these energetic properties have not been measured.  Synthesizing all of the promising molecules in sufficient quantities and measuring their fuel properties would be a prohibitive.  Understanding structure-property relationships and performing numerical modeling of fuel-relevant properties to screen for the most promising structures could greatly accelerate the discovery process.  In addition to energy density and specific energy other important physical properties of jet fuels include viscosity, physical density, melting point, and flash point.  In order to develop a drop-in fuel for Jet-A blending, these properties need to be evaluated.  Our work utilizes advanced Equation of State (EoS) methods, in conjunction with high level ab-initio calculations, in ordered to predict these physical properties for a range of sesquiterpenes, and their saturated counterparts.  In addition, using a set of chemically homologous series, we have also developed structure property relationships for a range of physical properties. Based on our calculations and available measurements we are able to identify the following molecules that have specific energy and energy density significantly above the Jet A energy threshold: cis-carane, pinane, caryophyllane, ladderane[2], ladderane[3], ladderane[4] and ladderane[5].  In addition, studying a set of homologous alkyl substituted cycloalkanes, we were able to determine that as the length of the substituted alkyl chain increases, energy density and viscosity both increase.   <br/>

Predicting physical properties of bio-renewable molecules in a search for a drop-in Jet-A fuel

2019 Fall National Meeting

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