Ab initio calculations at the density functional theory (DFT) and the second-order Møller−Plessetperturbation theory levels with 6-31+G(d), 6-31G(d) basis sets for non-metal atoms and LANL2DZfor metal have been performed for the adsorption of dimethyl methylphosphonate (DMMP) on ZnOby Gaussisn 98 program. The calculated rotational constants by B3LYP/6-31G(d) are in moreagreement with the experi...

Highly textured undoped (pure) and Al doped ZnO nanocrystalline thin films prepared by ultrasonic atomization and pyrolysis method are reported in this paper. ZnCl2 water solution was converted into fine mist by ultrasonic atomizer (Gapusol 9001 RBI Meylan, France). The mist was pyrolyzed on the glass substrates in horizontal quartz reactor placed in furnace. The Structural and microstructural ...

A major research effort has been devoted over the years for the development of chemical sensors for the detection of chemical and explosive vapors. However, the deployment of such chemical sensors will require the use of multiple sensors (probably tens of sensors) in a sensor package to achieve selective detection. In order to keep the overall detector unit small, miniature sensors with suffici...

The deep oxidation of toxic organics and chemical warfare (CW) agent simulants using Pd/C and dioxygen or hydrogen peroxide at 80−90°C was recently demonstrated by Sen et al. This process offers a chemical means of destroying CW materials in a manner traditionally achievable only by incineration. Our investigations of the common simulant dimethyl methylphosponate (DMMP) have shown mineralizatio...

This paper investigates the determination of the concentration of a chemical vapor as a function of several nonspecific microcantilever array sensors. The nerve agent dimethyl methyl phosphonate (DMMP) in parts-per-billion concentrations in binary and ternary mixtures is able to be resolved when present in a mixture containing parts-per-million concentrations of water and ethanol. The goal is t...

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 sca...

A commercially available poly(vinyl butyral) (PVB) coating was modified using a combination of 1–10wt.% bis(trimethoxysilylethyl)benzene and dibutyltin dilaurate as the hydrolysis catalyst. Results of attenuated total reflectance (ATR)–FTIR analysis indicated the modification resulted in a hybrid coating material containing silicate moieties covalently bonded to the PVB polymer chains. Gravimet...

We report the use of carbon nanotubes as a sensor for chemical nerve agents. Thin-film transistors constructed from random networks of single-walled carbon nanotubes were used to detect dimethyl methylphosphonate ~DMMP!, a simulant for the nerve agent sarin. These sensors are reversible and capable of detecting DMMP at sub-ppb concentration levels, and they are intrinsically selective against i...