Interaction-site model description of the reorientational relaxation of molecular liquids: Incorporation of the interaxial coupling into the site–site generalized Langevin/mode-coupling theory
Interaction-site model description of the reorientational relaxation of molecular liquids: Incorporation of the interaxial coupling into the site–site generalized Langevin/mode-coupling theory
复制标题
分子液体重定向弛豫的相互作用位点模型描述：将轴间耦合纳入位点广义朗之万/模式耦合理论
DOI：
10.1063/1.1488586
复制
发表时间：
2002
影响因子：
4.4
通讯作者：
F. Hirata
中科院分区：
文献类型：
--
作者：
T. Yamaguchi;F. Hirata
本文用格位-格位广义Langevin/模式耦合理论研究了液体中非线性分子的再取向弛豫。我们发现，当分子近似为平面时，分子上不同矢量的rank-1重取向相关函数之间不一致。我们发现，这是因为在理论中的扭矩和不同的旋转模式的加速度之间的耦合失踪。提出了一个修改的理论，将这种耦合，和reorientational相关函数之间的不一致的修正。我们还将修改后的理论应用于水的重定向运动。与传统理论相比，记忆函数的转动部分变大，与分子动力学模拟结果接近。水的电荷-电流谱也被证明是通过改性得到改善。
The reorientational relaxation of nonlinear molecules in liquids is treated using the site–site generalized Langevin/mode-coupling theory. We found an inconsistency between the rank-1 reorientational correlation functions of different vectors on a molecule when the molecule is nearly planar. We show that it is because the coupling between the torque and the acceleration of different rotational modes is missing in the theory. A modification of the theory is proposed to incorporate this coupling, and the inconsistency between the reorientational correlation functions is remedied by the modification. We also apply the modified theory to the reorientational motion of water. The rotational part of the memory function becomes greater compared with the conventional theory, and it approaches to that from the molecular dynamics simulation. The charge-current spectrum of water is also shown to be improved by the modification.
影响因子：
--
作者：
BERENDSEN, HJC;GRIGERA, JR;STRAATSMA, TP
通讯作者：
STRAATSMA, TP