Leahy-Hoppa M R, Cunningham P D, French J A, Hayden L M
Department of Physics, University of Maryland, Baltimore County, 21250, USA.
J Phys Chem A. 2006 May 4;110(17):5792-7. doi: 10.1021/jp0565397.
We employ fully atomistic molecular modeling to investigate the concentration dependence of the electro-optic coefficient of two guest-host polymer composites. Using classical molecular dynamics, we record the time-evolution of the guest-host system under the application of an external electric field. Through analysis of the orientation of the nonlinear optical chromophores in the guest-host composite with respect to the direction of the external electric field, we calculate the orientational parameter N < cos(3)theta >, with N being the number density of chromophores in the composite. This parameter is directly proportional to the electro-optic coefficient. We find agreement between the concentration dependence of the electro-optic coefficient calculated through our simulation and that from experimental data and also from Monte Carlo models.
我们采用全原子分子模型来研究两种客体-主体聚合物复合材料的电光系数与浓度的关系。利用经典分子动力学，我们记录了在外部电场作用下客体-主体系统随时间的演化。通过分析客体-主体复合材料中非线性光学发色团相对于外部电场方向的取向，我们计算了取向参数N < cos(3)θ >，其中N是复合材料中发色团的数密度。该参数与电光系数成正比。我们发现，通过模拟计算得到的电光系数与浓度的关系，与实验数据以及蒙特卡罗模型的结果一致。
