Classical trajectory (Monte Carlo) calculation is used to calculate collision rate constants of ion-quadrupolar molecule interactions for the H¯+C2H2 system. The method presented here takes into account the effect of the induced dipole-induced dipole potential on ion-quadrupolar molecule collision rate constants. It is also assumed that the colliding particles have a d...

An (m,m,m)-array of order n is an n×n array such that each cell is assigned a set of at most m symbols from {1, . . . , n} such that no symbol occurs more than m times in any row or column. An (m,m,m)-array is called avoidable if there exists a Latin square such that no cell in the Latin square contains a symbol that also belongs to the set assigned to the corresponding cell in the array. We sh...

Using first-principles density functional theory calculations within the generalized gradient approximation, we investigate the adsorption of NO molecule on a clean WO3(001) surface as well as on the noble metal atom (Cu, Ag, and Au)-deposited WO3(001) surfaces. We find that on a clean WO3 (001) surface, the NO molecule binds to the W atom with an adsorption energy (E ads) of -0.48 eV. On the C...

To detect POCl3 molecule, adsorption phenomena of this molecule on the pure, Al- and Si-doped BN sheet surfaces were investigated via density functional theory (DFT) approach. The most stable adsorption complexes, including POCl3/BN (O-B), POCl3/Al-BN (O-Al), and POCl3/Si-BN (O-Si), were predicted with the adsorption energies of about -8.64, -37.01 and, -62.01 kcal mol-1, respectively. Upon the...

The overall rate constants of the reactions of NO with hydroxy- and chloroalkylperoxy radicals, derived from the OH- and Cl-initiated oxidation of methacrolein and methyl vinyl ketone, respectively, were directly determined for the first time using the turbulent-flow technique and pseudo-first-order kinetics conditions with high-pressure chemical ionization mass spectrometry for the direct dete...

Vapor-liquid equilibrium in NH3-CO2-H2O system at high pressures has been studied. The UNIQUAC-NRF model for this system was extended by using the Goppert 4 maurer reported datas. Since the system contains molecules and ionic species the binary interaction parameters considered, where those are of molecule-molecule, molecule-ion and ion-ion types. These interaction parameters are taken as c...

We have examined the adsorption behaviors of carbon monoxide (CO) molecule on TiO2 anatase supported Au overlayers. The results of density functional theory (DFT) calculations were used in order to gain insights into the effects of the adsorption of CO molecules on the considered hybrid nanostructures. We have investigated different adsorption geometries of CO over the nanoparticles....

We have performed a density functional theory investigation on the structural and electronic properties of pristine and Nitrogen-doped TiO2 anatase nanoparticles as the adsorbents for removal and degradation of hydrazine molecules in the environment. We have presented the most stable adsorption configurations and examined the interaction of hydrazine molecule with these doped and undoped nanopa...

nitric oxide (no) is a bioactive molecule, which was found to have several physiological roles, including antioxidant. to have a better understanding of the effects of no concentrations (0, 0.1 and 0.2 mm) on germination, growth, photosynthetic pigments, lipid peroxidation and antioxidant activity of basil (ocimum basilicum l.) under different salinity concentrations (0, 100 and 200 mm of nacl)...