Modeling Chromophore Order: A Guide For Improving EO Performance
Modeling Chromophore Order: A Guide For Improving EO Performance
复制标题
发色团顺序建模：提高 EO 性能的指南
DOI：
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发表时间：
2014
期刊：
影响因子：
--
通讯作者：
B. Robinson
中科院分区：
文献类型：
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作者：
A. F. Tillack;L. Johnson;Meghana Rawal;L. Dalton;B. Robinson
有机非线性光学(ONLO)材料在电光调制器中的应用要求活性分子组分(发色团)具有偏心取向。基本的分子组成是凝聚的玻璃相。在这类体系中，分子取向通常是通过在玻璃材料上施加直流极化电场来实现的。我们正在开发高效的粗粒度经典蒙特卡罗(MC)方法来模拟这类系统的有序性。这些模拟最具挑战性的方面是收敛到与实验相关的平衡系综和验证模拟精度。我们使用各种分子描述和各种MC方法来在尽可能短的计算周期内实现适当的顺序。在这里，我们举例说明了几种计算类型，并与具有代表性的非晶态有机材料的实验结果进行了比较，其中包括电光生色团。
The use of organic nonlinear optical (ONLO) materials in electro-optic (EO) modulators requires that the active molecular components (chromophores) be acentrically oriented. The fundamental molecular constituents are in a condensed, glassy phase. Molecular orientation in such systems is typically achieved by applying a DC poling field to the glassy material. We are developing efficient coarse-grained classical Monte Carlo (MC) methods to simulate the order of such systems. The most challenging aspects of these simulations are convergence to an experimentally relevant equilibrium ensemble and verification of simulation accuracy. We use a variety of molecular descriptions and a variety of MC methods to achieve proper order in the shortest number of computational cycles possible. Herein, we illustrate a few examples of the types of calculations and compare with experimental results with representative amorphous organic materials, including electro-optic chromophores.
影响因子：
5.5
作者：
Huang, Lei;Roux, Benoit
通讯作者：
Roux, Benoit