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...

Estimating the costs of blasting operations is an important parameter in open-pit mining. Blasting and rock fragmentation depend on two groups of variables. The first group consists of mass properties, which are uncontrollable, and the second one is the drill-and-blast design parameters, which can be controlled and optimized. The design parameters include burden, spacing, hole length, hole diam...

A theoretical analysis of the circuits for a nitrogen laser driven by the Blumlein or capacitor charge transfer transmission line is given in detail. The electrical characteristics of the charge line for a special case of resonant charging are discussed and the effects of various parameters on voltage and current are investigated. By using MICRO-CAP software the transient behavior of the curren...

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...

in the present study we search potential of pt-decorated graphene (ptg) as a new nanostructure adsorbent for nitrous oxide (n2o) using density functional theory (dft). after fully relaxation of different possible orientations of n2o-ptg complex, we distinguished two optimized configurations for this system; 1- terminal n-side of gas is oriented towards pt so that the molecule axis is perpendicu...

phospholipids are important for the biological lipid and are commonly used in biophysical studies.a quantumcalculation for two phospholipids dipalmitoylphosphatidylethanolamine and dipalmitoylphosphatidic acidwere performed using the abinitio software. geometry optimization structures were obtained at rhf level using3-21g, 6-31g*. these basis sets were used to understanding the effects of envir...

potassium alanate is one of the goal candidates for hydrogen storage during past decades. in this report, initially the density functional theory was applied to simulate the electronic and structural characteristic of the experimentally known kalh4 complex hydride. the relaxation of unit cell parameters and atomic positions was performed until the total residual force reduced less than 0.001ev ...