Molecular dynamics modeling and spectroscopic property prediction of V-type nerve agents for safe handling

Detailed molecular potential models of three major representative substances of V type agents were created and tested against the scarce available experimental results. Molecular Dynamics simulations were conducted, and first main focus was elucidating thermodynamic and transport properties of these highly toxic organophosphorus compounds. Alongside, an in-depth investigation of their intermolecular structure and vibrational spectra calculations were performed. Using classical simulations key thermodynamic quantities such as density, enthalpy of vaporization, heat capacity under constant pressure as well as transport properties such as viscosity and self-diffusion coefficient were computed. Molecular level structural organization was probed through pair radial distribution functions, providing insight into short range interactions and ordering of molecular sites and atoms, as well as coordination numbers. Furthermore, infrared spectra concerning vibrational states were derived from inverse Fourier transform of the total dipole autocorrelation function, revealing signature vibrational modes in the infrared fingerprint region for functional group identification. This combined approach offers a critical molecular insight into the behavior of V type chemical warfare agents under ambient conditions, contributing to predictive modelling and safe handling of these hazardous substances. This study presents the first comprehensive atomistic simulation of VX, RVX, and CVX, offering detailed thermodynamic, transport, and spectroscopic insights through refined OPLS-based potential models.