包装学报2025，Vol.17Issue(4)：33-40,47,9.DOI:10.20269/j.cnki.1674-7100.2025.0001
食品接触用低密度聚乙烯中BHA扩散的分子动力学模拟
Molecular Dynamics Simulation of BHA's Diffusion from Low Density Polyethylene Materials for Food Contact
摘要
Abstract
The migration of harmful chemicals from food contact materials is a major pathway for food contamination and poses significant risks to human health.Molecular dynamics simulations were used to construct a single-phase low-density polyethylene/butylated hydroxyanisole(LDPE/BHA)model and a two-phase LDPE/BHA-food simulant model.The diffusion behavior of BHA molecules at four temperatures(278,298,310,and 333 K)was investigated using mean square displacement analysis.Furthermore,the diffusion mechanism of BHA molecules was explored in terms of solubility parameters,diffusion coefficients,interaction energy with LDPE,free volume fraction,solubility parameter,molecular trajectories,and the type of food simulants.The results reveal that BHA diffusion is influenced by multiple factors.At higher temperatures,the diffusion coefficients of BHA molecules increase significantly due to elevated molecular energy,an expanded free volume fraction,and enhanced segmental motion of polymer chains,which collectively provide more diffusion pathways.The strong interaction between BHA molecules and polymers results in a reduced diffusion coefficient for BHA.Food simulants with solubility parameter values similar to those of polymers facilitate the migration of BHA.关键词
分子动力学模拟/扩散系数/低密度聚乙烯/丁基羟基茴香醚/食品接触材料Key words
molecular dynamics/diffusion coefficient/low density polyethylene/butylated hydroxyanisole/food contact material分类
轻工纺织引用本文复制引用
李谋海,于文喜,程娟,易夕剑,雷琴..食品接触用低密度聚乙烯中BHA扩散的分子动力学模拟[J].包装学报,2025,17(4):33-40,47,9.基金项目
湖南省自然科学基金资助项目(2024JJ7159) （2024JJ7159）
湖南省教育厅科学研究基金资助重点项目(23A0415) （23A0415）
