原子与分子物理学报, 2004, 21 (3): 509, 网络出版: 2006-06-11
苯冲击压缩特性的理论计算
Theoretical computations of shock compression properties for benzene
苯 冲击压缩 等效两体势 变分微扰理论 Benzene Shock compression Effective two-body potential Variational perturbation theory
摘要
用MCR液体变分微扰理论计算了苯冲击压缩曲线,计算中苯分子间相互作用势采用EXP-6等效两体势模型,势参数通过对实验数据的拟合优选,计算中采用了Tang修正后的硬球径向分布函数。计算结果在未反应段与Dick等人的实验数据符合较好。计算结果表明苯的振动激发对其冲击物性有着重要影响,选α值为13.4能更准确地反映苯分子间的相互作用。
Abstract
The Mansoori-Canfield-Ross variational fluid perturbation theory is used to calculate the shock Hugoniot curves of liquid benzene with a two-body EXP-6 potential function. The potential parameters are adjusted to coincidence with experiment datas of Dick's in unreacted pressure range of benzene. The Tang-modified hard sphere radial distribution function is adopted in computation. It is found that vibrational excitation of benzene takes a most important role in its compression behavior. Parameters of EXP-6 potential are adjusted to α=13.4, r~~·=0.6 nm,ε/k=454 K respectively.
袁长迎, 孙悦, 吴国栋, 李萍. 苯冲击压缩特性的理论计算[J]. 原子与分子物理学报, 2004, 21(3): 509. 袁长迎, 孙悦, 吴国栋, 李萍. Theoretical computations of shock compression properties for benzene[J]. Journal of Atomic and Molecular Physics, 2004, 21(3): 509.