Dipole Moment of A-agents series via Molecular Dynamics Simulations

Abstract

The study focused on employing Molecular Dynamics Simulations to determine the dipole moment of Novichok A-agents, which are notorious as Chemical Warfare agents. These simulations were conducted at the level of isolated molecules, allowing for a focused analysis of the dipole moment's behavior within the agents. Molecular Dynamics Simulations were chosen as the primary tool for estimating the dipole moment due to their unique advantages. By simulating the behavior of molecules in a virtual environment, MDS provides a quick and efficient means of estimating crucial properties. This is particularly significant for substances like Novichok A-agents, which are associated with high toxicity and extreme sensitivity, making traditional experimental methods challenging. The simulations were executed on isolated molecules, an approach that simplifies the analysis and enables a more direct examination of the dipole moment's characteristics. This focused perspective contributes to the accuracy of the results and offers insights into the agents' charge distribution and interactions.