Title : Investigation on the mechanism of fixed-point modification of the attapulgite using high-throughput model inference
Abstract:
Advanced research into the surface functionalization of the attapulgite (ATP) materials through the coupling reactions has captured the attention of materials scientists. However, this interest is hampered by the absence of a comprehensive theoretical framework that can reliably inform these modification techniques. As a result, the current strategies face unpredictable issues related to the modification parameters, particularly the environmentally-responsive behavior of the coupling agents utilized during the modification process. Consequently, the experimental procedures often require the use of coupling agents in excessive equivalent ratios. In response to these challenges, the present investigation proposes the adoption of a dual-strategy approach, leveraging high-throughput computational modeling for theoretical design alongside regression-based experimental research methodologies to deepen our understanding. The proposal includes using the silane coupling agent KH550 as an experimental investigational tool to explore the "point-to-point" ATP modification mechanism methodically. Through the rigorous regression verification, the project aims to develop an initial theoretical system that scrutinizes and improves various silane coupling agents, ultimately deriving a universal theoretical model framework. This framework aims to elucidate the core principles and mechanisms of theoretical screening and optimization of experimental conditions. The anticipated outcome is the precise identification and amalgamation of the optimal reaction conditions that would support the targeted design and systematic engineering, leading to the establishment of a efficient ATP material modification framework system at the molecular-level. Such a system is poised to provide a substantial theoretical insight and a robust technical foundation for the environmentally considerate "point-to-point" material fabrication within the green chemical industry.
