基于 ReaxFF 反应分子动力学模拟的正十二烷醇的热裂解特性研究

Translated title of the contribution: ReaxFF Molecular Dynamics Study on the Pyrolysis Process of N-dodecanol

Hao Sun, Guice Yao, Hui Gao, Jin Zhao, Dongsheng Wen

Research output: Contribution to journalArticlepeer-review

Abstract

Alcohol additives are one of the effective ways to improve the regenerative cooling efficiency of hydrocarbon fuels. In particular, due to its high calorific value, multi-carbon alcohols have become a potential active cooling medium, but their cracking mechanism is not yet perfect. Based on the method of reactive molecular dynamics simulation, this study explored the pyrolysis process of n-dodecane and n-dodecanol respectively, revealed the micro mechanism of reaction kinetics from the molecular scale, and analyzed the influence of temperature and other factors on the reaction rate and product distribution. The results show that the increase of temperature will greatly increase the reaction rate of pyrolysis, and the reactants tend to decompose into gas products with smaller molecular weight. Compared with n-dodecane, n-dodecanol has lower initial cracking temperature and activation energy, which shows the potential as an active cooling medium.

Translated title of the contributionReaxFF Molecular Dynamics Study on the Pyrolysis Process of N-dodecanol
Original languageChinese (Traditional)
Pages (from-to)444-450
Number of pages7
JournalKung Cheng Je Wu Li Hsueh Pao/Journal of Engineering Thermophysics
Volume44
Issue number2
StatePublished - 1 Feb 2023
Externally publishedYes

Keywords

  • ReaxFF field
  • hypersonic vehicle
  • molecular dynamics simulation
  • pyrolysis
  • regenerative cooling

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