Investigating the Effect of the Atomic Ratio of ClO2 Gas on the Disinfection Process of the Influenza Virus Using Molecular Dynamics Simulation

Abstract

Influenza virus transmission remains a critical public health concern, necessitating effective disinfection strategies to control outbreaks. However, the molecular mechanisms by which varying atomic ratios of chlorine dioxide (ClO2) gas affect viral destabilization and inactivation are not fully understood. To address this knowledge gap, this study used molecular dynamics simulations using the LAMMPS software to investigate interactions between ClO2 gas and the influenza virus at different atomic ratios. Increasing the ClO2concentration from 15 % to 50 % significantly raised virus-gas interaction energy from 25,377.83 kcal/mol to 83,430.95 kcal/mol and virus-virus interaction energy from 523,570.84 kcal/mol to 558,130.12 kcal/mol. Concurrently, mean square displacement decreased, indicating reduced viral atom mobility, and the radius of gyration contracted from 68.55 & Aring; to 65.58 & Aring;, reflecting structural collapse. These molecular-level findings demonstrate that higher ClO2 atomic ratios strengthened the interactions that led to viral destabilization and accelerated structural breakdown, providing quantitative insights to optimize ClO2dosing protocols for effective disinfection in healthcare and public environments. Moreover, the results can inform the development of advanced antiviral surface treatments and air purification technologies.