Zhang Igor Ying, Wu Jianming, Xu Xin
Collaborative Innovation Center of Chemistry for Energy Materials, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, MOE Laboratory for Computational Physical Science, Department of Chemistry, Fudan University, Shanghai 200433, China.
J Comput Chem. 2019 Apr 15;40(10):1113-1122. doi: 10.1002/jcc.25726. Epub 2018 Oct 31.
Polycyclic saturated hydrocarbons (PSHs) are attractive candidates as hydrocarbon propellants. To assess their potential values, one of the key factors is to determine their energy contents, such as to calculate their heats of formation (HOF). In this work, we have calculated HOFs for a set of 36 PSHs including exo-Tricyclo[5.2.1.0 ] decane, the principal component of the high-energy density hydrocarbon fuel commonly identified as JP-10. The results from B3LYP, B3LYP-D3BJ, M06-2X, B2PLYP, B2PLYP-D3BJ, and the XYG3 type of doubly hybrid (xDH) functionals are presented. It is demonstrated here that the xDH functionals yield accurate HOFs in good agreement with those from experiments or the G4 theory. In particular, XYGJ-OS, a low scaling xDH functional, is shown to hold the promise for accurate prediction of HOFs for PSHs of larger sizes. © 2018 Wiley Periodicals, Inc.
多环饱和烃（PSHs）作为烃类推进剂是很有吸引力的候选物。为了评估它们的潜在价值，关键因素之一是确定它们的能量含量，例如计算它们的生成热（HOF）。在这项工作中，我们计算了一组36种多环饱和烃的生成热，其中包括外向三环[5.2.1.0]癸烷，它是通常被认为是JP - 10的高能密度烃燃料的主要成分。给出了B3LYP、B3LYP - D3BJ、M06 - 2X、B2PLYP、B2PLYP - D3BJ以及XYG3类型的双杂化（xDH）泛函的计算结果。结果表明，xDH泛函能产生与实验结果或G4理论结果高度一致的准确生成热。特别是，XYGJ - OS这种低标度的xDH泛函显示出有望准确预测更大尺寸多环饱和烃的生成热。© 2018威利期刊公司。
