Thermal desorption of dimethyl methylphosphonate from MoO3

Interactions and binding energies of dimethyl methylphosphonate and dimethyl chlorophosphate with amorphous silica.

The fundamental interactions of dimethyl methylphosphonate (DMMP) and dimethyl chlorophosphate (DMCP) on amorphous silica nanoparticles have been investigated with transmission infrared spectroscopy and temperature-programmed desorption (TPD). DMMP and DMCP both adsorb molecularly to silica through the formation of hydrogen bonds between isolated silanols and the phosphoryl oxygen of the adsorb...

Absolute rate of thermal desorption from first-principles simulation.

We present a technique for computing by first-principles simulation the absolute desorption rate γ of adsorbate molecules from a surface for any coverage and temperature. The technique is valid when the thermal equilibration rate on the surface is faster than γ, and is based on an exact expression for γ in terms of the difference of non-configurational chemical potentials of gas-phase and adsor...

Thermal Desorption Spectroscopy of Hydrogen from Amorphous Hydrogenated Silicon

T h e r m a l desorption spectroscopy (TDS) based on the mass spectroscopy of thermal ly evolved hydrogen is used for desorption analysis of amorphous hydrogenated silicon (a-Si:H). Two series of glow discharge chemical vapour deposited a-Si:H were investigated by the T D S method . Cons tan t t e m p e r a t u r e growth ra te enabled to determine t empera tu re regions of hydrogen evolution a...

Experiments on quantum and thermal desorption from 4He films.

Energetics and dynamics of the reactions of O(3P) with dimethyl methylphosphonate and sarin.

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 ...