| AVS 61st International Symposium & Exhibition | |
| Accelerating Materials Discovery for Global Competitiveness Focus Topic | Tuesday Sessions |
| Session MG-TuA |
| Session: | Multi-scale Modeling in the Discovery of Advanced Materials |
| Presenter: | BarbaraL Mooney, United States Naval Academy |
| Authors: | M.T. Knippenberg, High Point University B.L. Mooney, United States Naval Academy J.A. Harrison, United States Naval Academy |
| Correspondent: | Click to Email |
Hydrotreated renewable fuels are complex blends of hydrocarbons produced by catalytic treatment of oils from such materials as corn, algae, and tallow. These fuels are of potential interest to the US Navy for use in their fleet, but due to their complexity it is not obvious which blends are suitable, and which are not. To this end, we use computational modeling for the prediction, based upon chemical composition, of the fit-for-purpose (FFP) properties of these alternative fuels. Low-cost, high-throughput assessment of fuel space from molecular dynamics (MD) simulation accelerates fuel discovery by: 1) identifying suitable candidate fuels out of a large phase space of possible fuel mixtures and environmental conditions; 2) providing an informed starting point for experimental investigations; and 3) reducing waste by eliminating the need to perform expensive, time-consuming measurements on unviable candidates. We are able, through MD with the modified-AIREBO potential, to obtain excellent agreement with experimental measurements of density, enthalpy of vaporization, and bulk modulus for a range of example surrogates containing up to 12 hydrocarbon components, as well as for binary mixtures of the straight-chain alkane n-dodecane with the branched 2,2,4,4,6,8,8-heptamethylnonane over the full range of mole fractions.