SIMULATION METHOD FOR ANALYZING DIFFUSION PROPERTY OF WATER-SOLUBLE MONOMER IN HYDROGEL MEMBRANE

摘要

The present invention belongs to the field of environmental materials, and discloses a simulation method for analyzing a diffusion property of a water-soluble monomer in a hydrogel membrane. The method specifically includes the following steps: 1) selecting a hydrogel membrane material and a water-soluble monomer to be simulated; 2) constructing an initial model; 3) optimizing a molecular dynamics model of the hydrogel membrane system; 4) performing a molecular dynamics simulation of the optimized model; 5) drawing a mean square displacement-time (MSD-t) curve; and 6) calculating a diffusion coefficient of a water-soluble monomer molecule in the hydrogel membrane system. The present invention analyzes the diffusion performance of the water-soluble monomer molecule in the hydrogel membrane system on a molecular level. The present invention quantitatively calculates a diffusion coefficient of the water-soluble monomer in the hydrogel membrane system and further obtains an influence of a hydrogel on interfacial polymerization.