By using the density function theory (DFT) the adsorption of nitramine (NH2NO2) molecule on the surface of pristine and Ni functionalized of Gallium nitride nanotube (GaNNTs) is investigated. The adsorption energy of NH2NO2 molecule on the surface of pristine and Ni functionalized GaNNTs is in range ‒6.59 to ‒48.16 Kcal/mol and is physisorption type. The ∆E and ∆H values of the all adsorption m...

In this work, by using density functional theory, the adsorption of Nitramide (NH2NO2) molecule on the surface of pristine, B, As and B&As doped (4,4) armchair aluminum nitride nanotube (AlNNTs) is investigated. From optimized structures the adsorption energy, deformation energy, natural bond orbital (NBO), atom in molecule (AIM), quantum parameters, reduced density gradient (RDG) and molecular...

Recent studies have indicated that nitramide (NH2NO2) may be formed more plentifully in the atmosphere than previously thought, while also being a missing source of greenhouse gas nitrous oxide (N2O) via catalyzed isomerization. To validate importance NH2NO2 Earth’s atmosphere, ground and first electronic excited states were characterized its photochemistry was investigated using multireference...

the objective of this study was to assess the adsorption potential of activated carbon (ac) asan adsorbent for the removal of murexide (mu) from aqueous solutions. the influence of variablesparameters including ph, amount of adsorbent, sieve size of adsorbent, temperature and contact timeon mu removal was studied. following optimization of variables, the relation between concentrations ofdye re...

The isothermal adsorption of nicotine from an aqueous solution onto zeolite type USY at temperature range from 298 to 322 K was investigated. It was found that the adsorption isotherms can be described by the Freundlich adsorption isotherm. The density distribution function of adsorption centers has an exponential form and the adsorption isotherms can be fitted by the Freundlich isotherm. The c...

conclusions it was shown that the removal efficiency of nitrate was directly proportional to the amount of chaff, temperature, and contact time but inversely to the ph. this study showed that nitrate removal by chaff is a promising technique. results the result of this study revealed that chaff as an absorbent could remove nitrate from solutions, and the efficiency of adsorption increased as co...

background: as fluoride concentration in drinking water is one of the effective parameters in human health, finding the ways to remove excess amount of fluoride is very important in water supply projects. this study aimed to evaluate mendon bauxite mine in the removal of fluoride from drinking water. methods: this experimental study was conducted from may to october 2013 on synthetic and actual...

Grand-canonical Monte Carlo simulations and adsorption experiments are conducted to understand the adsorption of CO2 onto bundles of 3D aligned double-walled carbon-nanotubes of diameter 5 nm at 303 K. The simulation of partial adsorption isotherms, i.e., only inner tube volume, only interstices between tubes, and unrestricted, allows a breakdown of the experimental adsorption isotherms into co...