the storage capacity of hydrogen on na-decorated born nitride nanotubes (bnnts) is investigated by using density functional theory within quantum espresso and gaussian 09. the results obtained predict that a single na atom tends to occupy above the central region of the hexagonal rings in (5,0) and (3,3) bnnt structures with a binding energy of -2.67 and -4.28 ev/na-atom respectively. when a si...

in this research, structural and electronic properties of zncdn-1ten clusters (n=1-10) have been studied by formalism of density functional theory and using the projector augmented wave within local density approximation. the structural properties (such as bond length/angle and coordination number), electronic and optical properties (such as binding energy, kohn-sham spectrum and partial charge...

tyrosinase is a multifunctional copper-containing enzyme. it can catalyze two distinct reactions of melanin synthesis and benzaldehyde derivatives, which are potential tyrosinase inhibitors.  to find the relationships between charge distributions of benzaldehyde and their pharmaceutical behavior, the present study aimed at investigating nuclear quadrupole coupling constants of quadrupolare nucl...

based on the {s+, i-} pathway, the concentration of surfactant and surface charge density of silanolate groups control the phase transition from lamellar, to hexagonal through cubic form. the high surface charge density of silanolate groups was observed for the lamellar phase. with decrease of molar concentration of surfactant on the gel, the yield of reaction decreases and the stability of mes...

first principle calculations were performed using density functional theory within the local spin density approximation (lsda) to understand the electronic properties of au(100)+tbt system and compare the results with au(100) and bulk au properties. band structure, the total dos and charge density for these materials are calculated. we found that the homo for au(100)+tbt becomes broader than au...

dft calculations were applied to evaluate the electronic and magnetic properties of zigzag bc2nnanotubes based on the 13c, 15n, and 11b nmr parameters and natural charge analysis. weconsidered three types of zigzag nanotubes, zz-1, zz-2, and zz-3 (n, 0) with n = 8, 12, and 14. theobtained results indicated the divisions of the electrostatic environments around c nuclei into a fewlayers, consist...

this study has been investigated, the effects of three different polar polyacrylamides (anionic, cationic, and nonionic) on asphaltene deposition in porous media. all experiments were carried out in various dead oil flow rates (0.2, 0.1 and 0.02 cc/min) and different polymer concentrations (500, 2500, 4000 ppm). the results indicated that asphaltene precipitation was affected by the presence of...

synthetic water soluble acrylamide-based polymers have wide range of ap-plications  in  the  feld  of  soil  establishment  and  non-desertifcation.  in  this research, the acrylamide-based anionic polyelectrolytes were prepared by  solution polymerization. the polymerization was carried out using aibn as a radical initiator and at different degrees of anionic charges ranging between 10% and 30...

zirconium dioxide, commonly known as zirconia, is an interesting material and is receiving growing attention due to its excellent mechanical properties. the solid was characterized for surface area measurements, scanningelectron microscopy (sem), energy dispersive x-ray diffractometry (edx) and potentiometric titrations. surface titrations were carried out at the temperature range 303 to 323k i...