Electronic structure and molecular dynamics calculations were performed on the reaction systems O((3)P) + sarin and O((3)P) + dimethyl methylphosphonate (DMMP), a sarin simulant. Transition state geometries, energies, and heats of reaction for the major reaction pathways were determined at several levels of theory, including AM1, B3LYP/6-311+G(d,p), and CBS-QB3. The major reaction pathways for ...

A theoretical model is established to describe the response mechanism of surface acoustic wave (SAW) gas sensors based on physical adsorption on the detector surface. Wohljent's method is utilized to describe the relationship of sensor output (frequency shift of SAW oscillator) and the mass loaded on the detector surface. The Brunauer-Emmett-Teller (BET) formula and its improved form are introd...

The use of activated carbon fabrics (ACFs) that are desorbed electrothermally, also known as the Joule effect, is explored as a potential method to create a regenerating chemical warfare agent (CWA) filter. Electrical resistance vs. temperature measurements are presented for KynolTM-based ACF and compared with results for ACFs produced from other substrates. Adsorption and desorption results fo...

The output signal generated by detectors used in ion mobility spectrometry (IMS) is a time-dependent, small ionic current. To be able to take full advantage of information contained in this signal, adequate procedures of signal processing need to be utilized. Methods of spectrum filtration, peak separation, base-line correction as well as one- and two-dimensional integration applied in quantita...

I. Foreword Our studies are directed at determining the adsorption mechanisms and reaction pathways for the chemical warfare agent simulant (CWA) for GB (Sarin) on metal oxide surfaces and nanoparticles. By learning about how surface structure, nanoparticle size, composition, and surface co-adsorbates affect the overall interfacial chemistry, we are providing insight that can be applied toward ...

The adsorption of dimethyl methylphosphonate (DMMP) on the (0 1 0) surface of anatase TiO2, which is isostructural with the (1 0 0), has been studied using density functional theory and two-dimensionallyperiodic slab models. The experimentally-observed faceting of this surface has, for the first time, been included in the modeling. The relaxations of bare surfaces both with and without faceting...

The sensing behavior of SnO(2)-based thick film gas sensors in a flow system in the presence of a very low concentration (ppb level) of chemical agent simulants such as acetonitrile, dipropylene glycol methyl ether (DPGME), dimethyl methylphosphonate (DMMP), and dichloromethane (DCM) was investigated. Commercial SnO(2) [SnO(2)(C)] and nano-SnO(2) prepared by the precipitation method [SnO(2)(P)]...

This paper is focused on the template-free synthesis of nanosized ferric oxide (nano-Fe(2)O(3)) and its application in quartz crystal microbalance (QCM) resonators to detect dimethyl methylphosphonate (DMMP), a simulant of Sarin. The X-ray diffraction (XRD) patterns confirm that the synthesized samples are made of Fe(2)O(3) and the scanning electron microscopy (SEM) pictures show that the sampl...

A linear hydrogen-bond acidic (HBA) linear functionalized polymer (PLF), was deposited onto a bare surface acoustic wave (SAW) device to fabricate a chemical sensor. Real-time responses of the sensor to a series of compounds including sarin (GB), dimethyl methylphosphonate (DMMP), mustard gas (HD), chloroethyl ethyl sulphide (2-CEES), 1,5-dichloropentane (DCP) and some organic solvents were stu...