Dissociation of sarin on a cement analogue surface: Effects of humidity and confined geometry

O’Brien, Christopher J.; Greathouse, Jeffery A.; Tenney, Craig M.

doi:10.1021/acs.jpcc.6b10046

Title: Dissociation of sarin on a cement analogue surface: Effects of humidity and confined geometry

Journal Article · Tue Nov 22 00:00:00 EST 2016 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.6b10046· OSTI ID:1371478

^[1]; Greathouse, Jeffery A. ^[1]; Tenney, Craig M. ^[1]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Here, first-principles molecular dynamics simulations were used to investigate the dissociation of sarin (GB) on the calcium silicate hydrate (CSH) mineral tobermorite (TBM), a surrogate for cement. CSH minerals (including TBM) and amorphous materials of similar composition are the major components of Portland cement, the binding agent of concrete. Metadynamics simulations were used to investigate the effect of the TBM surface and confinement in a microscale pore on the mechanism and free energy of dissociation of GB. Our results indicate that both the adsorption site and the humidity of the local environment significantly affect the sarin dissociation energy. In particular, sarin dissociation in a low-water environment occurs via a dealkylation mechanism, which is consistent with previous experimental studies.

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Research Organization:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1371478

Report Number(s):: SAND2017-0620J; 655052

Journal Information:: Journal of Physical Chemistry. C, Vol. 120, Issue 49; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 5 works

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