抑菌塑料中活性物质释放动力学模拟及检测

The pathogenic bacteria can cause food contamination and bring serious threat to human health. The antimicrobial plastics have been paid increasing attention because of their safety and effectiveness to control the pathogenic bacteria. The release rate of the antimicrobials is important. It determines the antimicrobial performance of the active materials. At present, the release of the antimicrobials from the active plastics is difficult to quantify. Molecular dynamics simulation is used to study the release of antimicrobial in polyethylene (PE), polyethylene terephthalate (PET) and amorphous acrylonitrile-butadiene-styrene (ABS) models. In this project, the typical antimicrobial plastics with Ag or phenolic compounds are studied using inductively coupled plasma mass spectrometry (ICP-MS) and gas chromatography (GC). Rapid, accurate, highly sensitive and repeatable determination method of the antimicrobials will be established. The release rate of the antimicrobials from plastics to food or food simulant is to be quantified. The interaction between the matrix and specific antimicrobials will be investigated by using molecular dynamics simulation, multidisciplinary theories and methods such as mass transfer physical and the mathematics of diffusion. The effect of the structures of the antimicrobials on the release characteristics is expected to be revealed. The concentration-dependent kinetic properties of the antimicrobials and the estimates of the steady-state concentrations are the focus of our project. Reliable detection methods are expected to be developed for the rapid and sensitive quantification of the release of the antimicrobials. It is of great significance for the further exploration of the mechanism of the release and development of the antimicrobial plastics.

致病菌引发食物中毒，给人类健康带来严重威胁。抑菌塑料因其更为安全且能有效抑制致病菌繁殖而备受关注。抑菌剂释放速率是决定活性塑料抑菌性能的重要因素，但存在难以准确检测的问题。本项目拟选择常见抑菌塑料ABS、PE和PET为研究对象，建立元胞模型进行无机银或酚醛类抑菌剂释放的分子动力学(MD)模拟；基于色谱、质谱等现代分析技术，建立快速准确、灵敏度高和重现性好的受试抑菌剂检测方法，对塑料中抑菌剂向食品模拟液释放的速率进行实验测定，并以此验证MD模拟的有效性。本项目综合运用分子动力学、传质物理和扩散数学等多学科理论与方法，研究基体与特定抑菌剂之间的相互作用，以揭示抑菌剂结构对释放特性的影响，重点分析抑菌剂浓度对其释放行为的作用机制，建立浓度依赖扩散模型，为快速、灵敏地检测抑菌剂释放量提供科学有效的分析方法，有助于深化抑菌剂释放机理的研究，对抑菌塑料的研发具有重要参考价值。

微生物是影响食品安全的重要因素，致病菌易引发食物中毒，给人类健康带来严重威胁。本项目通过对消费者或食品包装企业进行相关调研，有针对性地选择典型活性抑菌包装材料为研究对象，基于色谱、质谱等现代分析技术，建立快速准确、灵敏度高和重现性好的抑菌剂检测方法；对活性包装中抑菌剂向食品、食品顶空或食品模拟液释放的速率进行准确测定；同时本项目建立元胞模型进行抑菌剂释放的分子动力学模拟，并与实验检测结果相对照，以此验证动力学模拟的有效性。. 本项目研究结果表明，基材与活性物质的物理与化学结构特征及之间的相互作用、活性物质扩散的浓度依赖、食品或模拟物对包装体系的溶胀、环境温湿度对抑菌剂的释放存在显著影响。本项目的研究重点在于，揭示抑菌剂释放机制，探索到达活性包装抑菌效果最优的控释手段，寻找抑菌剂生长与抑菌剂释放速度的有效契合，借助微胶囊、MOF、CD等特殊空间结构物质体系对活性抑菌剂的释放进行干预，使其稳定性、释放规律到达与抑菌剂生长特性尽量相匹配，实现对目标微生物的有效抑制。. 本项目综合运用分子动力学、传质物理和扩散数学等多学科理论与方法，研究基体与特定抑菌剂之间的相互作用，揭示抑菌剂结构对释放特性的影响，重点分析抑菌剂浓度对其释放行为的作用机制，为快速、灵敏地检测抑菌剂释放量提供科学有效的分析方法，有助于深化抑菌剂释放机理的研究，对抑菌塑料的研发具有重要参考价值。