基于分子动力学和量子化学的水中石墨烯系纳米材料的微观行为特性研究

The increasing application of graphene-family nanomaterials (GFNs) will increase the possibility of releasing into the aqueous environment and has led to concern over their potential ecotoxicological effects; additionally, GFNs has also served as a potential material for water treatments. Therefore, a deep understanding towards the microscopic behavior of GNFs in water will provide theoretical basis for predicting their toxicity and allowing the applications of GNFs in water treatments. In this study, molecular dynamic simulations and quantum chemical calculations were combined with experimental measurements to explore the microscopic behavior of GNFs, including the microscopic aggregation of GNFs, the microscopic surface interaction of GNFs with natural organic matter, and how the aggregation of GNFs mediates the adsorption efficiency. The findings will improve the understandings towards the microscopic behavior mechanism of GFNs, and the research method employed in this study will provide a platform for the applications of molecular dynamic simulations and quantum chemical calculations in other fields of water environmental problems.

石墨烯系纳米材料应用的增多增大了其排入到水环境的可能性，从而使石墨烯系纳米材料在水环境的潜在毒性逐渐受到人们的关注；此外，石墨烯系纳米材料在水处理领域也展示出了巨大的潜力。因此，从微观角度深入探究石墨烯系材料在水中的行为特性将为预测其毒性及在水处理领域的广泛应用提供理论依据。鉴于此，本项目将结合分子动力学模拟、量子化学计算及实验研究，深入解析石墨烯系纳米材料在水中的微观行为特性，包括聚集特性、与天然有机物的微界面相互作用及聚集程度对其吸附性能的影响机制。研究结果将弥补石墨烯系纳米材料在水中行为机制研究中的不足，所建立的研究方法也可为分子动力学及量子化学在水环境问题研究的其他领域的应用提供参考。

本项目以近年来应用逐渐增多的石墨烯系纳米材料为研究对象，以石墨烯系纳米材料的潜在毒性及作为水处理材料的可能性为背景，结合分子动力学模拟、量子化学计算和实验研究，深入探究了水中石墨烯系纳米材料的微观行为特性，通过实验表征对部分分子动力学模拟的结果进行验证，并通过分子动力学模拟及量子化学理论计算对微观机理进行解析，实验和模拟计算相辅相成、互相支撑，揭示了石墨烯系纳米材料在水中的微观聚集特性、与天然有机物的微界面相互作用机制及聚集对其吸附性能的影响。所得的研究结果将为石墨烯系纳米材料的水环境风险的预测提供依据，并为石墨烯系纳米材料在水处理领域的应用提供理论基础。所采用的研究手段将为从分子原子水平深入探讨水中纳米材料的行为特性提供新的研究思路，建立的研究方法也将为模拟手段在水环境问题研究的其他领域的应用提供参考。