In this research, the interaction of pyrimidine molecule with pristine B12N12 nanocluster is studied in different phases to understand the effect of environment on the electronic properties of the designated adsorption complexes. To this end, the pyrimidine adsorption over B12N12 in the gas phase and water medium is investigated using density functional theory (DFT) at the B97D/6-31+G(d,p) leve...

Detection of decomposition products of sulfur hexafluoride (SF₆) is one of the best ways to diagnose early latent insulation faults in gas-insulated equipment, and the occurrence of sudden accidents can be avoided effectively by finding early latent faults. Recently, functionalized graphene, a kind of gas sensing material, has been reported to show good application prospects in the gas sensor f...

Adsorbed natural gas has various advantages and is relatively more economical than liquefaction and compression. Carbon nanotubes can be introduced as a new candidate for natural gas storage. In this study, adsorption of methane was firstly studied on the as-prepared multi-walled carbon nanotubes, and then chemical and physical treatment of MWCNTs was performed to enhance the methane adsorp...

Graphene aerogels (GAs) with high mechanical strength, tunable density and volume have been prepared only via soaking graphene hydrogels (GHs) in ammonia solution. The density and volume of the obtained GAs are controlled by adjusting the concentration of ammonia solution. Although volume of the GAs decreases with increasing the concentration of ammonia solution, its specific surface area maint...

the aim of this study was to investigate the removal of toluene from air through nano-graphene modified by ionic liquid (ng-il). the batch adsorption experiments in glass bottle of gas chromatography equipped with flame ionization detector (gc-fid) were used. graphene ultrahigh-quality synthesized by substrate-free gas-phase method in a single step and graphene sheets were deposited with ionic-...

1. Introduction The combination of chromatographic method and moment analysis of the response peaks is one of the useful techniques to study adsorption equilibrium and adsorption rate [1]. Perturbation chromatography with the mixed multi component adsorbate gas carrier (two adsorbates) has been applied to several studies on adsorption [2][3]. In this work, perturbation chromatography with multi...

The understanding of methane adsorption is important for many industrial applications, especially for the shale gas production, where it is critical to understand the adsorption/desorption of methane in pores even as small as a few nanometers. Using small-angle neutron scattering (SANS), we have studied the adsorption of deuterated methane (CD4) into one model mesoporous material, SBA-15, with ...

increase in the surface area, demonstrating that the Fe(III) ions work by making the resin porous. The use of these two metal ions enables efRcient NO adsorption. The polymeric resin as well as the metal complex itself greatly affects the adsorbing ability for the target gas molecules as described in the case of CO, C2H4, and NO adsorption. It has been demonstrated clearly that large surface ar...

In this research, the effects of B, O and B&O−doped on the SO2 gas adsorption on the surface of the (4, 4) armchair AlNNTs are investigated by using DFT method. From optimized structures the geometrical and electrical properties, adsorption energy, gap energy, global hardness, electrical potential, HOMO−LUMO orbitals, density of states (DOS) plots, electrostatic potential (ESP) plots and NMR pa...

rigorous mathematical modeling of adsorption processes in packed beds involves time-consuming computations which are considered as the fundamental weakness of such thorough mathematical models. thus, reducing the computation time was a key factor in improving adsorption mathematical models. in order to achieve this goal, an attempt was made to know how much using different numerical methods inf...