A computer simulation study of the dielectric properties of a model of methyl cyanide
A computer simulation study of the dielectric properties of a model of methyl cyanide
复制标题
甲基氰模型介电性能的计算机模拟研究
DOI：
10.1080/00268978400100731
复制
发表时间：
1984
影响因子：
1.7
通讯作者：
I. R. Mcdonald
中科院分区：
文献类型：
--
作者：
D. Edwards;P. Madden;I. R. Mcdonald
为了检验最近发展起来的介电常数随频率变化的理论，研究了代表乙腈的模型流体的介电常数。虽然有很大的偶极子的方向之间的相关性的柯克伍德g因子是接近平凡值的单位，这与行为的Stockmayer和类似的模型流体，是一个后果的分子形状。得到了偶极密度的纵向和横向分量的时间依赖性，并与单分子偶极相关函数的弛豫有关。的“偶极子”的描述中观察到的纵向分量的弛豫振荡的适用性进行了检查。
The dielectric permittivity of a model fluid representing methyl cyanide has been studied with a view to testing a recently developed theory of the frequency dependent dielectric permittivity. Although there are large correlations between the orientations of dipoles the Kirkwood g factor is close to the trivial value of unity; this contrasts with the behaviour of Stockmayer and similar model fluids and is a consequence of the molecular shape. The time dependence of both the longitudinal and transverse components of the dipole density is obtained and related to the relaxation of the single molecule dipole correlation function. The applicability of the ‘dipolaron’ description to the oscillation observed in the relaxation of the longitudinal component is examined.