In this research, HMX energy derivatives with different carbon-containing fullerenes in different temperature conditions were studied using density functional theory. For this purpose, the materials were first geometric optimized, then the thermodynamic parameters were calculated for all of them. Then, the process of changing the energy-dependent parameters such as specific heat capacity, entha...

theoretical study of the electronic structure, and nonlinear optical properties (nlo) analysis of 12-crown-4were done using density functional theory (dft) evaluations at the b3lyp/6-311g (d,p) level of theory. the optimized structure is nonlinear compound as indicated from the dihedral angles were presented. the calculated ehomo and elumo energies of 12-crown-4 (12cn4) can be used to explain t...

In this study, a series of laboratory tests were conducted to investigate the efficiency of hydroxyapatite (1-iAP)nanopowders towards adsorption of lysozyme from aqueous solution. In the present research. I RP nanopowderssynthesized from egg-shell characterized using SEM and FT-Ht. The adsorption of lysozyme was I mg/mL using0.1 g adsorbent in 100 mL of lysozyme solution. Adsorption data were f...

In this research, the zeolite sodalite, as an inorganic ion exchange material, was chemically produced in the template-free synthesis and evaluated in order to facilitate the sorption of strontium ions from aqueous solutions in batch operations onto acid treated zeolite with dilute H2SO4 solutions. The following indicates what the batch experiments included: a sorbent amount of 0.25 g in 100 mL...