objective(s): adsorption of immucillin-a (bcx4430) molecule on the pristine and n-doped tio2 anatase nanoparticles were studied using the density functional theory (dft) calculations. the adsorption energy analysis indicated that tio2+immucillin-a complexes including oc-substituted tio2 have higher adsorption energy than the complexes with ot substituted tio2, thus providing more stable configu...

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...

Herein, the application of Carnahan-Starling-vdW-β equation of state (EoS) for 13 refrigerant fluids was investigated. The EoS could predict the saturated liquid densities of these refrigerants over the temperature range of 100-400 K and pressures from zero up to187 MPa with the average absolute deviations of 2.66%. The accuracy of Carnahan-Starling-vdW-β EoS in liquid density prediction was al...

waste low density polyethylenes (ldpe) represent a source of energy and valuablechemicals, were pyrolysed catalytically in a batch reactor under atmospheric pressure. calciumcarbide was used as a catalyst to explore its effect on pyrolysis product distribution. the effect oftemperature, amount of catalyst and time on the yields of the pyrolysed products wasinvestigated. the effect of catalyst o...

The objective of this research is to develop an accurate numerical method to be used in showing the deformation of a liquid fuel droplet in a convective field. To simultaneously solve the internal liquid droplet flow field as well as the external gas phase flow field, a nonstaggered rectangular grid system without any coordinate transformation is used. Transition from the gas field to the liqui...