Experimental and Molecular Simulation of Volumetric Properties of Methyl Nonanoate, n-Dodecane, and Their Binary Mixtures
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Densities of methyl nonanoate, n-dodecane, and their binary mixtures were investigated to provide the necessary data for their engineering applications as promising fuels and fuel additives. In the present work, densities were measured under atmospheric pressure at 293.15―463.15 K. The density data for the binary mixtures were fitted into a form of excess molar volume. The excess molar volumes were mostly positive, and the maximum value was obtained at molar fractions of n-dodecane between 0.5 and 0.6. Molecular simulations of specified systems were carried out by using four kinds of force fields, and the suitable force fields for describing the volume properties of the system were AMBER96 and OPLS-AA. The relative deviations for these two force fields between the simulated and the experimental data were well within ±4%, which meets the general engineering requirement.
KeywordsMethyl nonanoate n-Dodecane Density Molecular dynamics
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