The design of stable organic light-emitting diode materials is the key to long lifetime displays under various stressful conditions. Elucidating the degradation mechanism of the materials at the molecular level provides useful information for securing high stability. Previous works based on experiments or computations disclosed only a part of the whole degradation process. Here, we propose a holistic approach to the systematic analysis of the degradation mechanism by combining experimental mass analysis and computation in a semi-automated fashion. The mass analysis identifies molecular weights of feasible products from degradation reactions. Then, the computational analysis goes through initiation, propagation, and termination phases. The initiation phase determines radical fragments and reactive sites, triggering the propagation process. In the propagation phase, we subsequently perform intermediate sampling, reaction network construction, and kinetic analysis. As a proof of concept, this approach was applied to the thermal degradation problem during the sublimation purification process. Two major pathways were successfully elucidated with full atomistic details.

中文翻译：

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整体方法研究有机发光二极管材料热降解机理

稳定的有机发光二极管材料的设计是在各种压力条件下长时间显示的关键。在分子水平上阐明材料的降解机理为确保高稳定性提供了有用的信息。基于实验或计算的先前工作仅揭示了整个降解过程的一部分。在这里，我们提出了一种整体方法，通过将实验质量分析和计算以半自动化的方式结合起来，对降解机理进行了系统分析。质量分析确定了降解反应中可行产物的分子量。然后，计算分析将经历启动，传播和终止阶段。起始阶段确定自由基片段和反应位点，从而触发繁殖过程。在传播阶段，我们随后进行中间采样，反应网络构建和动力学分析。作为概念验证，此方法已应用于升华纯化过程中的热降解问题。完整的原子细节已成功阐明了两个主要途径。