A study of thermodynamic and transport properties of Novichok agents (A230, A232, A234) via molecular dynamics simulations: Insights into Mirzayanov's proposed structures

Abstract

The use of chemical warfare agents (CWAs) poses a significant threat to human life, the environment, heightening global concerns about potential catastrophic terrorist attacks. Novichok agents, a category of nerve agents developed by the Soviet Union during the Cold War, have become a focal point in CWA discussions, exemplified by the 2018 Salisbury incident. Due to their extreme lethality, Novichok’s rank among the most potent synthetic compounds, though limited accessibility hinders research. This study addresses the knowledge gap by comprehensively exploring Novichok agents A230, A232, and A234, adhering to Mirzayanov's proposed structures. Using computational methodologies, we elucidate their thermodynamic and structural characteristics under standard ambient conditions, conducting a comparative analysis with Ellison and Hoenig structures. This study represents a notable progression in comprehending Novichok compounds, laying the groundwork for deeper exploration of their hazards and the formulation of protective strategies. Its findings hold implications for bolstering readiness against the potential threat they pose. Future investigations will explore the temperature's influence on their attributes.