中文摘要：

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。

英文摘要：

Naphthalene is the simplest hydrocarbon and of high aromaticity, it is difficult to open the ring because of the structure is constitutionally stable. The electronegativity of halogen atoms are strong, so it is easy to attract negative charge from target, and for this reason the halogen atom are the beast candidate to open the ring of naphthalene. Based on the bombardment of various halogen atoms, the carbon-carbon （C-C） bond of naphthalene can be cleaved selectively with respect to the bombardment position. The ab-initio molecular dynamics （MD） is employed to study the processes of converting naphthalene into chain hydrocarbon that can be made into alkane as liquid fuel. The critical conditions of reaction are studied for ring opening of naphthalene. The cohesive energy, lifetime of products and heat of combustion are considered to define a practical cost model for the reaction. The most suitable condition is found with respect to the lowest cost. The effects of negative charge and ether solution are also explored. The negative charge makes the cost lower while the diethyl ether makes the cost higher. As a result, we found that the economic configuration is chlorine atom with negative charge bombard naphthalene at the center of ring. From the analysis of charge population, charge transfers between naphthalene and halogen, which help us to understand the mechanism of ring opening. Analyzing the energy gap of molecular orbitals, the optical stability of reactants is also discussed. Future studies can be expected to convert the product into liquid alkane by hydrogenation.