The use of task-specific chromophoric ionic liquids as energy transfer media in triplet–triplet annihilation photon upconversion (TTA-UC) processes has produced several examples of systems with signifficantly enhanced performances. In this work, we use molecular dynamics simulations to probe the relation between the nanostructure of chromophoric ionic liquids and their ability to achieve high TTA-UC quantum yields. The existing atomistic and systematic force fields commonly used to model different ionic liquids are extended to include substituted anthracene moieties, thus allowing the modeling of several chromophoric ionic liquids. The simulation results show that the polar network of the ionic liquids can orient the anthracene moieties within the nonpolar domains preventing direct contacts between them but allowing orientations at the optimal distance for triplet energy migration.

中文翻译：

---

TTA诱导离子液体中的光子上转换：使用MD模拟精确定位IL纳米结构介质的作用

在三重态-三重态an灭光子上转换（TTA-UC）过程中，使用特定任务的发色离子液体作为能量传递介质，已经产生了性能显着增强的系统示例。在这项工作中，我们使用分子动力学模拟来探索发色离子液体的纳米结构与其实现高TTA-UC量子产率的能力之间的关系。通常用于建模不同离子液体的现有原子和系统力场已扩展为包括取代的蒽部分，因此可以对几种发色离子液体进行建模。