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 ClO₂ concentration 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 Å to 65.58 Å, 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 ClO₂ dosing 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.