Screening of antioxidants for food packaging film polyethylene by molecular simulation
SONG Jihong
SONG Meng
YE Hongbin
CUI Yuqi
Abstract：By using quantum mechanics,molecular dynamics and Monte Carlo simulation methods,the hydrogen dissociation energy and solubility parameters of 10 antioxidants were systematically eval-uated,and three antioxidants with excellent antioxidant properties including thymol,carvacrol and butyl hydroxyanisole were selected.Based on the screening results,different antioxidant/polyethylene composite models were constructed.Mean azimuth shift,diffusion coefficient,solubility coefficient and permeability coefficient of different antioxidant/polyethylene composites were calculated,and the results showed that:The PE composite material with thymol added exhibited the most favorable over-all performance,and the oxygen permeability coefficient of the system was 2.0×10-14 m2/(s·kPa),which had good antioxidant activity and oxygen barrier performance,and could be stably dispersed in the PE food packaging film material matrix.This study presents a simple and efficient antioxidant screening strategy to provide theoretical prediction for antioxidant molecular design.
Keywords：antioxidantmolecular simulationfood packaging filmpolyethylenethymol
Publication Date：2025-04-25
Online Publishing Date：2025-08-15(First online date of this platform, not the publication date of the document)
Pages：7( 41-46,54 )