A numerical study of the effect of variable heat flux on the stability and thermal behavior of SARS-COV-2 structure: A molecular dynamics approach

Abstract

One of the common methods is the molecular dynamics simulation which models the behavior of atoms and molecules. This paper used the molecular dynamics technique to simulate the behavior of SARS-COV-2 virus under variable heat flux conditions. By doing so, it can be observed how the virus structure responded to the changes in external heat flux and how this affected its stability. This paper studied the effect of external heat flux with different amplitudes of 0.1, 0.2, 0.3, and 0.5 W/m2 on the stability of SARS in an aqueous medium. The present study showed that the implementation of external heat flux to modeled samples significantly affected their physical stability. Numerically, the mean square displacement of system decreased to 0.634 nm2 by increasing the heat flux inside the computational box. This atomic evolution predicted the stability of target structure increased by heat flux implementation to samples. Physically, this behavior arose from increasing attraction force among various particles inside the SARS-COV-2 structure in the presence of external heat flux. So, we expect this atomic evolution in treatment method design in clinical cases.