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Experimental and Molecular Simulation of Volumetric Properties of Methyl Nonanoate, n-Dodecane, and Their Binary Mixtures

  • Dongyun Zang
  • Guanjia ZhaoEmail author
  • Xiaona Liu
  • Jianguo Yin
  • Suxia Ma
Article
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Abstract

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.

Keywords

Methyl nonanoate n-Dodecane Density Molecular dynamics 

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Copyright information

© Jilin University, The Editorial Department of Chemical Research in Chinese Universities and Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  • Dongyun Zang
    • 1
  • Guanjia Zhao
    • 1
    Email author
  • Xiaona Liu
    • 1
  • Jianguo Yin
    • 1
  • Suxia Ma
    • 1
  1. 1.College of Electrical and Power EngineeringTaiyuan University of TechnologyTaiyuanP. R. China

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