Molecular modeling of organophosphorous agents and their aqueous solutions

Aleksey Vishnyakov, Gennady Yu Gor, Ming Tsung Lee, Alexander V. Neimark

Research output: Contribution to journalArticlepeer-review

21 Scopus citations


Using molecular dynamics simulations, we modeled solvation and diffusion in aqueous solutions of organophosphorous compounds, including nerve G-agents sarin and soman (methylphosphonofluoridates) and their common simulants DMMP (dimethyl methylphosphonate) and DIFP (diisopropyl fluorophosphate). The aqueous solutions of the organophosphorous compounds were found to display complex molecular scale structures and dynamic properties due to competing interactions between strongly hydrophobic and hydrophilic groups. The mixing of agents with water was proved to be exothermic with negative excess mixing volume, indicating a strongly hydrophilic solvation. This effect was confirmed in a specially performed experiment. We discuss to what extent DMMP and DIFP are suitable simulants for G-agents in experimental studies, as far as their interactions with water are concerned. We also focus on the relevance of the structural features and mobilities of agents in water to their interactions with permselective polyelectrolyte membranes that may be employed as protective barriers against chemical warfare agents.

Original languageEnglish (US)
Pages (from-to)5201-5209
Number of pages9
JournalJournal of Physical Chemistry A
Issue number20
StatePublished - May 26 2011
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry


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