we have performed density functional theory investigations on the adsorption properties of ammonia molecule on the undoped and n-doped tio2 anatase nanoparticles. we have geometrically optimized the constructed undoped and n-doped nanoparticles in order to fully understand the adsorption behaviors of ammonia molecule. for tio2 anatase nanoparticles, the binding site is preferentially located on...

the main factor affecting the economics of foam-assisted water alternative gas (fawag) process isthe loss of foaming agent by adsorption onto reservoir rocks. in this study, the effects of phases,surfactant concentration, salinity, adsorbents, and sacrificial agent on adsorption density wereinvestigated by special adsorption experiments. moreover, a series of fawag tests were performedto examin...

The main factor affecting the economics of foam-assisted water alternative gas (FAWAG) process is the loss of foaming agent by adsorption onto reservoir rocks. In this study, the effects of phases, surfactant concentration, salinity, adsorbents, and sacrificial agent on adsorption density were investigated by special adsorption experiments. Moreover, a series of FAWAG tests were performed to ex...

in the paper we developed a new method to determine the absolute amount of adsorption. this method relies on the excess adsorption isotherm and the density profile in the pore of one material. to compute the density profile and decrease complex calculation of obtaining the absolute amount of adsorption we introduced simplified local-density (sld) model. a few of appropriate parameters were acqu...

fractional flow analysis confirms the advantages of surfactant alternative gas injection (sag) in enhanced oil recovery, but an adsorption phenomenon that has been affected by several factors, weakens the effectiveness of sag injection. in this study, the effects of sacrificial agent, gas phase, and surfactant concentration on adsorption density on silica mineral were investigated by static and...

in this study, the adsorption of 4-hydroxy phenyl-azobenzene on the surface of (4, 0) zigzag open-end boron nitride nanotube (bnnt) has been investigated by quantum calculations. in order to find the preferred adsorption site, different positions and orientations were considered. the impacts of donor-acceptor electron delocalization on the structural and electronic properties and reactivity of ...

in this study, the structures, the ir spectroscopy, and the electronic properties of auncum (n+m≤5) bimetallic clusters were studied and compared with those of pure gold and copper clusters using the generalized gradient approximation (gga) and exchange correlation density functional theory (dft). the study of an o2-auncum system is important to identify the promotion effects of each of the two...

In the paper we developed a new method to determine the absolute amount of adsorption. This method relies on the excess adsorption isotherm and the density profile in the pore of one material. To compute the density profile and decrease complex calculation of obtaining the absolute amount of adsorption we introduced Simplified Local-Density (SLD) model. A few of appropriate parameters were ...

adsorption of no2 molecule on pristine and n-doped tio2 anatase nanoparticles have been studied using the density functional theory (dft) technique. the structural properties (such as bond lengths and bond angles) and the electronic properties (such as density of states, band structures and atomic partial charges) have been computed for considered nanoparticles. the results show that, the adsor...

In this study, the adsorption of 4-hydroxy phenyl-azobenzene on the surface of (4, 0) zigzag open-end boron nitride nanotube (BNNT) has been investigated by quantum calculations. In order to find the preferred adsorption site, different positions and orientations were considered. The impacts of donor-acceptor electron delocalization on the structural and electronic properties and reactivity of ...