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...

Abstract: The opteoelectronical properties of B12N12 nano-cage was investigated in thepresent of some metals by density functional theory (DFT). After the adsorption of atoxic molecule with all complexes, the electronic properties in B11GeN12 nano-cagewere significantly increased. The UV-Vis adsorption and Infrared spectroscopy ofcyanogen chloride over the B11GeN12 have ...

The existing measuremenJs of the viscosity of gaseous systems can be extended if use is made of statistical mechanics. In this work, we confine ourselves to the measurements of the viscosity of multicomponent mixtures of low-density gases. The method is applied to one sample of natural gas.

Gas diffusion layers are essential components of proton exchange membrane fuel cell since the reactants should pass through these layers. Mass transport in these layers is highly dependent on porosity. Many of simulations have assumed, for simplicity, the porosity of GDL is constant, but in practice, there is a considerable variation in porosity along gas diffusion layers. In the present study ...

Output characteristics of fuel cells are affected by a large number of parameters such as geometry, dimensions, construction materials and conditions of supplying fluids. In this paper a mathematical model followed by a two-dimensional numerical approach has been presented to study the fuel cell parametrically. Effect of oxygen concentration at gas diffusion layer entrance, temperature and ...