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

doi:10.1007/s40242-019-8249-8

高等学校化学研究 ›› 2019, Vol. 35 ›› Issue (2): 299-303.doi: 10.1007/s40242-019-8249-8

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

ZANG Dongyun, ZHAO Guanjia, LIU Xiaona, YIN Jianguo, MA Suxia

College of Electrical and Power Engineering, Taiyuan University of Technology, Taiyuan 030024, P. R. China

收稿日期:2018-08-04 修回日期:2018-11-15 出版日期:2019-04-01 发布日期:2019-04-30
通讯作者: ZHAO Guanjia E-mail:xjtuthermo@foxmail.com
基金资助:
Supported by the National Natural Science Foundation of China(No.51506140).

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

ZANG Dongyun, ZHAO Guanjia, LIU Xiaona, YIN Jianguo, MA Suxia

College of Electrical and Power Engineering, Taiyuan University of Technology, Taiyuan 030024, P. R. China

Received:2018-08-04 Revised:2018-11-15 Online:2019-04-01 Published:2019-04-30
Contact: ZHAO Guanjia E-mail:xjtuthermo@foxmail.com
Supported by:
Supported by the National Natural Science Foundation of China(No.51506140).

摘要/Abstract

摘要： 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.

关键词: Methyl nonanoate, n-Dodecane, Density, Molecular dynamics

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.

Key words: Methyl nonanoate, n-Dodecane, Density, Molecular dynamics

ZANG Dongyun, ZHAO Guanjia, LIU Xiaona, YIN Jianguo, MA Suxia. Experimental and Molecular Simulation of Volumetric Properties of Methyl Nonanoate, n-Dodecane, and Their Binary Mixtures[J]. 高等学校化学研究, 2019, 35(2): 299-303.

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

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

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