Purification of MDI Isomers Using Dynamic Falling Film Melt Crystallization: Experiment and Molecular Simulation.

ABSTRACT: In this work, the isomer mixture of 4,4'-diphenylmethane diisocyanate (MDI) and 2,4'-MDI was separated and purified by dynamic falling film melt crystallization, and 99.3% purity and 50.8% yield of 4,4'-MDI could be obtained under optimized conditions. The separation mechanism was simulated by density functional theory (DFT) and molecular dynamics (MD) simulation. Results showed that compared with 2,4'-MDI, 4,4'-MDI molecules could form a more stable and symmetrical crystal structure due to their stronger charge density symmetry and electrostatic potential energy. Furthermore, the separation phenomenon and the formation of the crystal structure were observed according to the radial distribution function (RDF) and orientation correlation function obtained from MD simulation. Finally, the at

SUBMITTER: Lian X 

PROVIDER: S-EPMC9244906 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature