Cross-scale simulation method for predicting microstructure evolution in colloid shear motion process

Abstract

The invention discloses a cross-scale simulation method for predicting microstructure evolution in a colloid shear motion process. The method comprises the following steps: (1) calculating an oligomer structure according to a density functional theory; (2) respectively constructing a sol system single-component coarse-grained structure model and a full-atom structure model; (3) carrying out structure optimization and dynamic balance on the full-atom model; (4) calculating interaction parameters among the components based on a full-atom model; (5) constructing a DPD model of a sol system by using a single-component coarse graining structure; (6) optimizing the structure of the DPD model and balancing dynamics; (7) setting unbalanced dynamic parameters, and performing shear simulation; and (8) outputting a result file, and ending the whole process. By combining quantum chemical calculation, molecular dynamics and dissipative particle dynamics, the fluid problem on time and space scales from microcosmic to mesoscopic, which cannot be solved by experiments, is solved; meanwhile, the method can be used for guiding industrial production after being optimized.

Description

technical field [0001] The invention combines the fields of quantum chemical calculation, molecular dynamics simulation and dissipation particle dynamics simulation, and relates to a cross-scale simulation method for predicting microstructure evolution during colloid shear motion. Background technique [0002] The sol-gel method is a method widely used in synthetic chemistry. Most ceramic materials have a high melting point and cannot be prepared by the melting method. Most of them are synthesized by the sol-gel method. The raw material system is composed of simple metals, metal alkoxides, metal inorganic salts, metal organic salts, organic acids, inorganic acids and a small amount of additives. , the precursor is formed through the process of hydrolysis and polymerization, which can be used to prepare fibers, films, porous materials and products with special shapes. The ceramic material systems involved include alumina system, zirconia system, aluminum borosilicate system, ...

AI Technical Summary

Problems solved by technology

At present, in the field of ceramic materials prepared by sol-gel method, scholars have carried out quantum chemical calculation oligomer structure research on aluminum sol and silica sol, but from the formation of macromolecular unit structure to the determination of polymer structure, and then to the evolution of fluid structure Continuous cross-scale simulation calculations, few people have carried out

Images