The influence of initial temperature on the interactions of water/silver nanofluid with SARS virus using molecular dynamics simulation

Abstract

The mobility and interaction dynamics of viral particles within water/silver nanofluids were significantly affected by the initial temperature, which predominantly affected their kinetic energy. This study utilized molecular dynamics simulations to examine the effect of varying initial temperatures on the interactions between the SARS virus and the water/silver nanofluid. In all modeled samples, equilibrium was achieved after approximately 0.01 ns. The virus demonstrated increased mobility as the temperature rose from 300 K to 330 K, as demonstrated by an increase in Mean Square Displacement from 1.269 & Aring,2 to 1.656 & Aring,2 and Diffusion Coefficient from 1.13 & Aring,2/ns to 1.434 & Aring,2/ns. Consequently, the interaction energy between virus particles and nanofluid components exhibited a surge at approximately 330 K, transitioning from -1284.03 kcal/mol at 300 K to -1198.04 kcal/mol. Both Mean Square Displacement and Diffusion Coefficient experienced a modest decrease beyond 330 K, and the interaction energy values indicated a decrease in interaction strength. This suggests that excessive thermal perturbation may disrupt stable virus-nanofluid interactions. These results underscore the temperature-dependent character of molecular interactions in the system, which could potentially influence future research on the interactions between nanofluids and viruses. Nevertheless, additional research was required to establish a direct correlation between the antiviral efficacy of these molecular dynamics results.