复杂水溶液中金属离子与石墨烯量子点作用机制的研究

对生物体内复杂水溶液中的金属离子、生物分子进行快速、准确地检测是理解它们所参与的生理、病理过程的一种重要手段。石墨烯量子点作为新一代的生物传感平台，可成功用于金属离子的检测，同时利用二者之间的复合荧光效应，又将应用扩展至生物分子的检测。然而，由于石墨烯量子点原子结构的复杂性以及在复杂水溶液中其与金属离子作用的多样性，导致目前仍然存在检测结果不一致、检测机理不明确等问题，严重限制了石墨烯量子点的应用。本项目将基于统计物理思想，利用分子动力学方法结合量子力学计算，系统地研究复杂水溶液中含氧基团、缺陷结构对石墨烯量子点与金属离子的作用机制和发光性质的影响，以期能够揭示真实石墨烯量子点与金属离子的作用机制，为宏观的金属离子、生物分子检测提供有价值的理论依据。并在深度理解二者之间微观作用机制的基础上，来进一步设计具有高选择性的新型石墨烯量子点，为今后石墨烯量子点的实验研究以及应用拓展奠定理论基础。

Rapid and accurate detection of metal ions in complex aqueous solutions is an important method to understand the physiological and pathological processes in which metal ions and biomolecules are involved. As a new generation of biosensor platform, graphene quantum dots can be successfully used in the detection of metal ions. At the same time, its application is extended to the detection of biomolecules by taking advantage of the compound fluorescence effect between metal ions and graphene quantum dots. However, due to the complexity of the atomic structures of graphene quantum dots and the diversity of their interactions with metal ions in complex aqueous solutions, there are still some problems such as inconsistent detection results and unclear detection mechanisms, which seriously limit the application of graphene quantum dots. In this project, based on the principles of statistical physics, using molecular dynamics in combination with quantum mechanics, we will systematically study the influence of oxygen-containing groups, vacancy defects and topological defects on the interactions and luminescence mechanisms between graphene quantum dots and metal ions in order to reveal the mechanisms and provide valuable theoretical information for metal ion and biomolecules detection. Based on these results, novel graphene quantum dots with high selectivity will be designed. This project will provide important theoretical guidance for experimental research and application expansion of graphene quantum dots in the future.