As a substitute for fossil fuel, methyl palmitate (C₁₇H₃₄O₂) has important scientific and practical significance to study its pyrolysis and combustion mechanism. In this paper, the ReaxFF-MD method is used to research the reaction mechanism and main products of C₁₇H₃₄O₂. The effects of temperature and O₂ on the decomposition, main products and reaction paths of C₁₇H₃₄O₂ are analyzed to determine its reaction mechanism. The results show that the reaction activation energies of C₁₇H₃₄O₂ in pyrolysis and combustion are 201.76 kJ/mol and 139.07 kJ/mol, respectively. The effect of temperature on C₁₇H₃₄O₂ is greater than O₂ on C₁₇H₃₄O₂ at higher temperature. The basic reaction paths for the initial decomposition of C₁₇H₃₄O₂ is that the CC, CO, and CH bonds are broken into smaller intermediates. In addition, the detailed distribution and generation paths of the main products C₂H₄, H₂, H₂O, CH₂O, and so on are depicted to construct the reaction mechanism of C₁₇H₃₄O₂.

_{棕榈酸甲酯(C 17} H ₃₄ O ₂ )作为化石燃料的替代品，研究其热解和燃烧机理具有重要的科学和现实意义。本文采用ReaxFF-MD方法研究了C ₁₇ H ₃₄ O ₂的反应机理和主要产物。_{分析了温度和O 2对C 17} H ₃₄ O ₂分解、主要产物和反应路径的影响，确定了其反应机理。结果表明，C ₁₇ H ₃₄ O ₂热解和燃烧的反应活化能分别为201.76 kJ/mol和139.07 kJ/mol。在较高温度下，温度对C ₁₇ H ₃₄ O ₂的影响大于O ₂对C ₁₇ H ₃₄ O _{2的影响。C 17} H ₃₄ O ₂初始分解的基本反应路径是C C、C O和C H键断裂成更小的中间体。此外，还描绘了主要产物C ₂ H ₄、H ₂、H ₂ O、CH ₂ O等的详细分布和生成路径，构建了C ₁₇ H ₃₄ O ₂的反应机理。