A number of physical properties are important to the proper development of efficient fuels.  These properties include energy density, cetane number, boiling point curve, flash point, as well as several cold flow properties, like viscosity, and fuel solidification.  Theoretical insights into the physical properties of biobelendstocks, and their blends into BOBs have shown to be valuable in the co-optimization of engines and de novo fuel development.  As screening tools, they offer insight into promising fuel blending candidates, and as research tools, they can influence future research directions in productive and meaningful ways.  Vapor-Liquid-Equlibrium (VLE) calculations, involving oxygenates, can help to elucidate strong interactions, which, may lead to reduced soot emissions. Using Equation of State (EoS) calculations, we will present data involving the VLE of several surrogate fuels blended with oxygenates.  Oxygenates which show strong interactions with fuel surrogate components may hold promise as Multimode (MM) fuel blendstocks, as well as fuels with reduced soot emissions.  Solid-Liquid-Equilibrium (SLE) calculations, are also helpful, as they aid in the understanding of fuel solidification, especially at high pressure conditions, which are difficult to measure experimentally.  Our theoretical work will complement existing experimental efforts, by providing theoretical estimates of the SLE curve of a number of small surrogate fuels.  Our models will shed insight into the chemical classes, and the interactions which are important in achieving melting points in line with current fuel specifications.<br/>

Equation of state methods for the development of accurate physical models in support of co-optima

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.