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萘是由2个苯环组成的最简单的芳香族化合物,是煤焦油的主要产物。由于其具有很强的对称性,结构稳定,因此开环过程比较复杂。基于第一性原理,我们研究了卤素原子轰击萘分子开环裂解成链、以及负电和溶液效应的反应动力学,分析了以产物的碳链长度、结合能、存在时间和燃烧热为参数的成本模型。结果表明:(1)萘分子和卤素原子之间的电荷转移是萘环开环裂解的物理原因;(2)对于不同的轰击位置,萘分子的碳碳键可以选择性断裂成不同长度的碳链,生成的碳链可以进一步通过加氢形成液体燃料;(3)负电效应降低成本,乙醚溶液效应对成本的影响是双重的。
Naphthalene is the simplest aromatic compound consisting of two benzene rings and is the main product of coal tar. Because of its strong symmetry, the structure is stable, so the open-loop process is more complicated. Based on the first principle, we studied the reaction kinetics of halogen atom bombardment of ring opening of naphthalene and the reaction of negative charge and solution. The reaction kinetics of the reaction was investigated based on the length of carbon chain, the binding energy, the existence time and the heat of combustion Cost model. The results show that: (1) Charge transfer between naphthalene molecules and halogen atoms is the physical reason for ring opening cracking of naphthalene ring; (2) For different bombardment sites, the carbon-carbon bonds of naphthalene molecules can be selectively broken into carbons of different lengths Chain, the resulting carbon chain can be further hydrogenated to form a liquid fuel; (3) the negative effect of electricity to reduce costs, the effect of the ether solution on the cost of double.