Theoretical investigation of phase transformations and molecular surface properties of polycyclic saturated hydrocarbon isomers of JP-10

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• 作者：Mohammad Hossein Keshavarz^a ; ^{keshavarz7@gmail.com} ; ^{hkeshavarz@mut-es.ac.ir} ; Mehdi Zamani^b ; Fariborz Atabaki^a ; Khadijeh Hosseini Monjezi^a
• 关键词：Surface ; Electrostatic potential ; JP-10 ; Phase transformation
• 刊名：Computational and Theoretical Chemistry
• 出版年：2013
• 出版时间：15 February, 2013
• 年：2013
• 卷：1006
• 期：Complete
• 页码：105-112
• 全文大小：1104 K

文摘

The molecular surface properties, including the molecular surface area and the positive, negative and total average potentials, variances, average deviation and the electrostatic balance parameter on the molecular surface, were used for calculation of the heats of vaporization and sublimation of 45 polycyclic saturated hydrocarbon C_nH_n¡ä (5 ? n ? 16) in order to test 14 well-known isomers of the JP-10 jet fuel with molecular formulas of C₁₀H₁₆. The mentioned properties were calculated through new approach using the B3LYP/6-311++G^** level of theory. For several compounds where experimental data were available, the predicted results are rather good. The root-mean-square (RMS) deviations of the predictions from the experimental data for and are 3.6 and 6.8 kJ/mol, respectively. For polycyclic isomers of JP-10, the highest values of heats of vaporization and sublimation are related to dispiro[2.2.2.2]decane and 1,7,7-trimethyltricyclo[2.2.1.0(2.6)]heptane, respectively. The present method provides a suitable pathway to study phase transformations and molecular surface properties of polycyclic saturated hydrocarbon isomers.