Dissociation of Sarin on a Cement Analogue Surface: Effects of Humidity and Confined Geometry
| Autor: | Craig M. Tenney, Jeffery A. Greathouse, Christopher J. O’Brien |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
Cement
Sarin Chemistry Tobermorite Mineralogy 02 engineering and technology urologic and male genital diseases 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Dissociation (chemistry) 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials law.invention Portland cement chemistry.chemical_compound Molecular dynamics General Energy Adsorption Chemical engineering law Physical and Theoretical Chemistry Calcium silicate hydrate 0210 nano-technology |
| Zdroj: | The Journal of Physical Chemistry C. 120:28100-28109 |
| ISSN: | 1932-7455 1932-7447 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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