粘土矿物与富勒烯/富勒醇表界面作用特征研究

The interfacial interaction between clay minerals and nanomaterials is an interdisciplinary research area between mineralogy and nanoscience. However, due to the complexity of the microstructure and physicochemical properties of nanomaterials, this research area has not been well studied yet. In this project, we will study the interfacial interaction characteristics between clay minerals and fullerene/fullerenol (C60), with the objects (1) determining the adsorption capacity of clay minerals towards C60 and the main controlling factors, (2) exploring the adsorption sites and arrangement of C60 on clay mineral surface, and (3) clarifying the correlation between the surface structure (of clay minerals and C60) and the adsorption capacity of C60. To carry out the above researches, the proper force fields for MD simulations will be first determined according to DFT calculation. Then, the molecular modeling studies will be combined with adsorption-desorption experiments and instrumental characterizations (e.g., microscopic, spectral and thermal analysis methods), and the obtained results can provide necessary information from different angles (e.g., microstructure, thermodynamics, dynamics) and at different levels (e.g., atomic level, macro statistics level) to achieve the above research objects. The expected research results of this project may provide some basic data for understanding the interfacial reaction characteristics of clay minerals and the transports of nanoparticles in the environment, and these results may be helpful for synthesizing novel clay mineral-based nanomaterials.

粘土矿物与纳米材料的表界面作用特征是矿物学与纳米科学的交叉研究领域，但由于纳米材料复杂的结构及表面物理化学性质，相关研究工作目前还非常欠缺。项目拟研究粘土矿物与富勒烯/富勒醇（C60）的表界面作用特征，以期探明粘土矿物对C60的吸附锁定能力及关键控制因素，明确C60在粘土矿物上的作用位点及赋存状态，进而阐明粘土矿物与C60表界面作用的结构-效能关系及作用机制。项目研究中，拟将量化计算和分子动力学模拟相结合，确立适合该研究体系的分子力场；在此基础上，结合吸附-脱附实验及显微探测、波谱分析等仪器表征手段，系统考察粘土矿物和纳米材料表面结构及物理化学性质、共存有机离子等因素对粘土矿物与C60表界面作用特征的影响，为实现研究目标提供多角度、多层次的研究信息。项目预期研究结果有助于完善粘土矿物的表界面反应性理论体系，并为研发新型矿物基纳米功能材料、阐明人造纳米材料的地球化学行为提供新信息。

粘土矿物与纳米材料的表界面作用特征是矿物学与纳米科学的交叉研究领域，但由于纳米材料复杂的结构及表面物理化学性质，相关研究工作目前还非常欠缺。鉴于此，项目首先采用实验与计算机模拟相结合的手段研究了粘土矿物与富勒烯/富勒醇（C60）的表界面作用特征，明确了蒙脱石、叶腊石、云母、高岭石、水滑石、水铁矿等矿物对C60的吸附/锁定能力及关键控制因素，探明了C60在矿物上的吸附位点及赋存状态，阐明了矿物与C60表界面作用的结构-效能关系及作用机制。其次，揭示了蒙脱石、水滑石、水铁矿与C60的热相互作用特征，发现矿物与C60之间可促进或抑制彼此分解，可为揭示自然火灾过程中纳米材料的保存与消除提供相关信息。最终发现C60在调控矿物材料表面反应活性上具有积极作用。受此启发，开发了系列新型矿物基纳米环境与能源功能材料。上述研究成果可为明晰C60的多介质地球化学过程提供基础数据和理论依据。项目研究共发表SCI论文22篇，申请相关发明专利2项。