Computer Modeling of the Diffusion and Fate of Micro-Contaminants Such as Microplastics, Nanoparticles, or Emerging Toxins in Complex Food Matrices Based on Molecular Dynamics and Intelligent Algorithms

چکیده مقاله

Micro contaminants, including microplastics MPs , nanoparticles NPs , and emerging toxins like per and polyfluoroalkyl substances PFAS , pose escalating risks in food systems through diffusion and bioaccumulation This study develops a computational framework integrating molecular dynamics MD simulations with machine learning ML algorithms to model their behavior in complex matrices such as dairy emulsions and meat tissues MD simulations reveal diffusion coefficients of 10 9 10 7 cm²/s for MPs in lipid phases, while random forest and neural network models predict fate pathways with 92% accuracy Applied to 50 virtual food scenarios, the model forecasts toxin persistence up to 30 days under varying temperatures This hybrid approach provides predictive tools for risk assessment, enhancing food safety regulations

کلیدواژه‌ها

نویسندگان

Mehrnaz Nabizadeh Fard Shirazil

PhD student in Food Hygiene, Department of Food Hygiene, Faculty of Veterinary Medicine, Shahrekord University, Shahrekord, Iran

Elaheh Nosoohiyan

Islamic Azad University, Najafabad Branch, Isfahan, Iran

Morteza Jamshid Eini

PhD in Food Technology, Islamic Azad University, North Tehran Branch, Tehran, Iran

Behzad Beizaei

PhD student in Food Technology, Islamic Azad University, Tehran Medical Sciences Branch, Tehran, Iran

Nabizadeh Fard Shirazil, Mehrnaz and Nosoohiyan, Elaheh and Jamshid Eini, Morteza and Beizaei, Behzad,1404,Computer Modeling of the Diffusion and Fate of Micro-Contaminants Such as Microplastics, Nanoparticles, or Emerging Toxins in Complex Food Matrices Based on Molecular Dynamics and Intelligent Algorithms,The first national conference environment, smart agriculture, food security,Varamin

ارائه‌شده در

مجموعه مقالات اولین همایش ملی محیط زیست، کشاورزی هوشمند، امنیت غذایی28 آبان 1404 · ورامین