A method for optimizing process parameters of copper tailings fly ash geopolymer based on cheminformatics

Abstract

The present application relates to the technical field of chemical informatics and high-value utilization of solid waste, and particularly discloses a copper tailing fly ash geopolymer preparation process parameter optimization method based on chemical informatics, a geopolymer precursor heterogeneous reaction atlas is constructed, a silicon aluminum oxygen network topology chemical fingerprint vector is generated, a dynamic graph convolution thermodynamic constraint collaborative prediction model is established, a physical and chemical hard constraint condition is embedded to output a mapping relationship between process parameters and target performance, a chemical fingerprint similarity weighted Pareto front adaptive exploration algorithm is used for global optimization, and in-situ vibration spectroscopy is combined to realize online updating and model iterative calibration of the heterogeneous reaction atlas. The present application can effectively shorten the optimization cycle and improve the target performance, and the prepared geopolymer has excellent mechanical properties and heavy metal solidification effect, thereby providing efficient and accurate technical support for large-scale high-value utilization of copper tailings and fly ash.

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