Investigating how to remove nerve agents experimentally is a dangerous business, so scientists in the US have come up with a computer program that can tell which decontaminating solution is needed to remove a nerve agent instead.
The team used molecular dynamics simulations to study the decontamination reactions of deadly V-type nerve agents. Their aim was to find the most suitable solvents by comparing the effects the solvents had on reaction mechanisms and reaction rates.
The V-type agents they studied were VX (it was rockets armed with VX that Nicolas Cage’s character Stanley Goodspeed had to disable in the film “The Rock”) and its analogue R-VX.
Many theoretical studies of VX decontamination have been done, but this is the first time that the solvent has been treated explicitly, says the team. They found that the computational results matched experimental data. These simulations could assist in finding new decontamination technologies, say the researchers.
Read this ‘HOT’ PCCP paper today:
First-principles molecular dynamics simulations of condensed phase V-type nerve agent reaction pathways and energy barriers
Richard Gee, I-Feng William Kuo, Sarah C. Chinn and Ellen Raber
Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP23126C
