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

Abstract

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.

Authors:

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

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

Publication Date:: Tue Nov 22 00:00:00 EST 2016

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

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:: 1371478

Report Number(s):: SAND2017-0620J
Journal ID: ISSN 1932-7447; 655052

Grant/Contract Number:: AC04-94AL85000

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physical Chemistry. C

Additional Journal Information:: Journal Volume: 120; Journal Issue: 49; Journal ID: ISSN 1932-7447

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE

Citation Formats


                    O’Brien, Christopher J., Greathouse, Jeffery A., and Tenney, Craig M. Dissociation of sarin on a cement analogue surface: Effects of humidity and confined geometry.  United States: N. p., 2016. 
Web.  doi:10.1021/acs.jpcc.6b10046.

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                    O’Brien, Christopher J., Greathouse, Jeffery A., & Tenney, Craig M. Dissociation of sarin on a cement analogue surface: Effects of humidity and confined geometry.  United States.  https://doi.org/10.1021/acs.jpcc.6b10046

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                    O’Brien, Christopher J., Greathouse, Jeffery A., and Tenney, Craig M. Tue .  
"Dissociation of sarin on a cement analogue surface: Effects of humidity and confined geometry".  United States.  https://doi.org/10.1021/acs.jpcc.6b10046.  https://www.osti.gov/servlets/purl/1371478.

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@article{osti_1371478,

  title        = {Dissociation of sarin on a cement analogue surface: Effects of humidity and confined geometry},

  author       = {O’Brien, Christopher J. and Greathouse, Jeffery A. and Tenney, Craig M.},

  abstractNote = {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.},

  doi          = {10.1021/acs.jpcc.6b10046},

  journal      = {Journal of Physical Chemistry. C},

  number       = 49,

  volume       = 120,

  place        = {United States},

  year         = {Tue Nov 22 00:00:00 EST 2016},

  month        = {Tue Nov 22 00:00:00 EST 2016}

}

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

Abstract

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Decontamination of chemical warfare agents journal, December 1992

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Fast Parallel Algorithms for Short-Range Molecular Dynamics journal, March 1995

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cp2k: atomistic simulations of condensed matter systems journal, June 2013

A hybrid Gaussian and plane wave density functional scheme journal, October 1997

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Adsorption of Sarin and Soman on Dickite: An ab Initio ONIOM Study
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Theoretical Study of Adsorption of Sarin and Soman on Tetrahedral Edge Clay Mineral Fragments
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Long-Term Evaluation of the Fate of Sulfur Mustard on Dry and Humid Soils, Asphalt, and Concrete
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Hydrolysis of VX on Concrete: Rate of Degradation by Direct Surface Interrogation Using an Ion Trap Secondary Ion Mass Spectrometer
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Degradation of Sulfur Mustard and Sarin over Hardened Cement Paste
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Cement chemistry (2nd edition)
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Molecular dynamics modeling of the structure, dynamics and energetics of mineral–water interfaces: Application to cement materials
journal, March 2007

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Molecular Dynamics to Understand the Mechanical Behavior of Cement Paste
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Molecular dynamics study of water and ions transport in nano-pore of layered structure: A case study of tobermorite
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Docking 90Sr radionuclide in cement: An atomistic modeling study
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The role of heterogeneity in the kinetics of a surface reactionI. Infrared characterization of the adsorption structures of organophosphonates and their decomposition
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An efficient orbital transformation method for electronic structure calculations
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Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
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A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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Comparison of the Accurate Kohn−Sham Solution with the Generalized Gradient Approximations (GGAs) for the S _N 2 Reaction F ^- + CH ₃ F → FCH ₃ + F ^- : A Qualitative Rule To Predict Success or Failure of GGAs
journal, August 2000

Theoretical study of the molecular aspect of the suspected novichok agent A234 of the Skripal poisoning
journal, February 2019