Cross-scale simulation method for predicting gelation process of water-based alumina precursor

Abstract

The invention discloses a cross-scale simulation method for predicting a gelation process of a water-based alumina precursor. The method comprises the following steps: (1) calculating and determining an Al-containing oligomer molecular structure by using a DFT theory; (2) constructing a colloid structure model containing different proportions of oligomers; (3) balancing and optimizing a colloid structure, and calculating a more stable oligomer molecular proportion; (4) on the basis of the proportions, constructing structure models of different solvent proportions; (5) simulating specific setting parameters in combination with experiments and molecular dynamics to improve the reliability of the model; (6) calculating the free volume of the model to obtain flow characteristics; and (7) outputting a result file, and ending. According to the method, by combining quantum chemical calculation and molecular dynamics calculation, synchronous experiment and simulation of specific parameters, calculation and experiment are mutually guided and supported, higher theoretical reliability and experiment extension possibility are provided for controlling the gelation problem, and the method can be used for guiding industrial production after being optimized.

Description

technical field [0001] The invention combines quantum chemical calculation and molecular dynamics simulation methods, and relates to a cross-scale simulation method for predicting the gelation process of a water-based alumina precursor sol. Background technique [0002] By using the sol-gel method, combined with extrusion molding, injection molding, isostatic pressing molding and 3D printing and other molding processes, a variety of new structural materials and functional materials can be synthesized and prepared, such as alumina system, silica system, zirconia system, titanium oxide system ceramic materials and fibers, films, porous materials of various ceramic matrix composites, and products with special morphological applications and functions. Among them, the continuous alumina series fibers prepared by combining sol-gel method and dry spinning process not only have high tensile strength, high melting point and low thermal conductivity, but also have excellent high-tempe...

AI Technical Summary

Problems solved by technology

[0003] In the field of sol-gel preparation of ceramic materials, computer simulation is still in its infancy. The reason is that when the precursor sol is synthesized, the reaction path and the molecular structure of the multi-stage reactants are relatively complex, and the microstructure cannot be determined by effective detection means. to characterize, so it is still a difficult exploration

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