Chemical reaction-transport model of oxidized diethylzinc based on quantum mechanics and computational fluid dynamics approaches.

ABSTRACT: We developed and studied a chemical reaction-transport model for the production of zinc oxide (ZnO) with diethylzinc (DEZn) and oxygen (O₂). It was confirmed that a large number of ZnO particles were generated during the growth process by testing the internal particles of the cavity by X-ray diffraction. The formation of Zn₃O₃ in the gas phase reaction was simulated using density functional theory, and the effect of nucleation and formation of nanoparticles on the growth of the films was revealed. We also speculate that the adsorption of Zn-containing gas on the wall is the main route by which a ZnO film is formed. The mechanism calculated by quantum chemistry was applied in computational fluid dynamics (CFD) simulations using Fluent14.0 software, and the c

SUBMITTER: Li J 

PROVIDER: S-EPMC9077139 | biostudies-literature | 2018 Jan

REPOSITORIES: biostudies-literature