广泛应用于液晶显示屏中的液晶化合物是一类具有潜在环境风险的污染物，然而目前其在水环境中的光化学转化机制和动力学还不清楚，是否具有光致毒性风险仍有待阐明。本项目选取三类共9种典型液晶物质作为目标化合物，采用实验和量子化学计算相结合的方法研究它们在水中的直接光解和光氧化降解的动力学、产物和机理；阐明水中重要的溶解性物质对它们光化学行为的影响机制；基于实验、分子对接和分子动力学模拟等方法研究光解过程中它们的毒性变化，探讨其是否具有光致毒性(如果有)并揭示毒性机理；建立科学有效地预测多种类液晶化合物环境光化学行为的计算模拟方法体系，为高效评估液晶化合物的水相光化学行为提供有力工具。该研究对于认识水环境中液晶化合物的转化归趋及其生态风险评价具有重要的价值和科学意义，并且可为液晶材料的发展及其安全应用提供前瞻性的意见和建议。

The liquid crystal compounds which are widely used in liquid crystal displays (LCDs) are a kind of pollutants with potential environmental risk. However, their photochemical transformation mechanism and kinetics in water are still unclear, and whether they have the photo-induced toxicity risk remains to be clarified. In this project, nine typical liquid crystal compounds are selected as the target compounds. The direct photolysis and photooxidation degradation kinetics, products and mechanisms of liquid crystal compounds in water are to be investigated by experiments combined with quantum chemical calculation. The influence of the important dissolved substances on the photochemistry behavior of liquid crystals is to be disclosed. Based on experiments, molecular docking and molecular dynamics simulation, whether liquid crystals show photo-induced toxicity and the corresponding toxic mechanism are also to be clarified. Furthermore, the scientific and effective calculation methods for predicting the photochemical behavior of more liquid crystal compounds will be established, which can become an important tool for efficiently evaluating their photochemical behavior in water. This study will be of great significance for understanding the transformation and fate of liquid crystals in water as well as for their ecological risk assessment. It can also provide forward-looking advice and recommendations for the development of liquid crystal materials and their safe application.