This poster presents work on the development of a Molecular Dynamics (MD) computer simulation method that aims to accurately model the thermophysical properties of various binary hydrocarbon mixtures containing n-hexadecane and alkyl benzene (aromatics) compounds, which are proposed fuel surrogates for Catalytic Hydrothermal Conversion (CHC) diesel & jet fuels. In addition to property predictions, MD simulations also provide atomic-level insights into the behavior of fuels that are difficult or impossible to obtain experimentally. In this study, binary mixtures of alkyl benzenes (benzene, toluene, ethyl-, propyl-, and n-butylbenzene) with n-hexadecane were studied as a function of composition to understand the effect of alkyl-chain length and composition on the properties of the surrogate fuels. Comparisons of the measurements obtained experimentally for density and bulk modulus are made with those derived from the MD simulation.

MD study of the effect of alkyl aromatic content on thermophysical properties of surrogate catalytic hydrothermal conversion fuels

253rd National Meeting (2017)

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