Elucidating the Properties of Surrogate Fuel Mixtures Using Molecular Dynamics

The wide compositional differences between conventional and alternative fuels have resulted in much research aimed at determining which alternative fuels can be used, and in what proportions, in conventional engines. Atomic-scale modeling is uniquely positioned to lend insight into this question without extensive large-scale tests. The predictive power such modeling affords could narrow the phase space that must be examined experimentally. This study utilizes molecular dynamics (MD) simulations to predict the properties of a set of pure hydrocarbons, as well as binary and multicomponent surrogate fuel mixtures for alternative fuels created from these pure components. The accuracy and transferability of the modified Lennard-Jones adaptive intermolecular reactive empirical bond-order potential (mod-LJ AIREBO) [Liu, A.; Stuart, S. J. J. Comput. Chem. 2008, 29, 601−611] was assessed by calculating densities, heats of vaporization, and bulk moduli of pure hydrocarbons and the mixtures of these hydrocarbons, i....

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