Surface adsorption of carbon monoxide and hydrogen gases mixed with boron nitride (7 ,7) nanotubes by Monte Carlo method
Journal Title: International Journal of new Chemistry - Year 2017, Vol 4, Issue 4
Abstract
In this project, the pure adsorption of mixtures of hydrogen and carbon monoxide on nanotubes (7 and 7) of boronitrile nanotubes was studied by Montecarlo method. The potential for the interactions of gases with each other and with a nanotube according to the Lennard-Jones equation and its parameters are calculated according to Lawrence-Bartwell rules for interaction between gas, gas and gas-nanotubes. Simulation of adsorption of gases at different temperatures and pressures and the results of gas adsorption density are calculated and compared in each case. The results show that the adsorption of gases is directly related to the increase of pressure and with the increase of temperature, the relation is opposite. Comparison of the results shows that absorption is higher in pure state.
Authors and Affiliations
Leila Asgar
Keywords
Related Articles
- EP ID EP46194
- DOI -
- Views 267
- Downloads 0
Cytotoxic and anticancer studies of an oxygen and nitrogen donor novel Schiff base ligand and its copper (II) complex
A selected solid complex of the Schiff base ligand derived from Glutaric anhydride with Cu(II) ion was synthesized and characterized by FT-IR, Electronic, ESR Spectral Analyses, Magnetic susceptibility and Molar Conducta...
A DFT Investigation on The Reaction of tetrazolo [1,5-b][1,2,4]triazine with 1,5-diaminotetrazole and glyoxal in Different Temperatures
In this article, synthesis of the explosive synthesis of tetrazolo [1,5-b][1,2,4]triazine from the reaction of 1,5-diaminotetrazole with glyoxal in different conditions of temperature, with density functional theory met...
NaHSO4–SiO2 Promoted Solvent-Free Synthesis of Triazolo [1,2-a]indazole-triones
A new one-pot, efficient three-component condensation of dimedone, urazole and aromatic aldehydes in the presence of silica supported sodium hydrogen sulfate as an effective heterogeneous catalyst for the synthesis of no...
Effect of support nature on performance and kinetics of nickel nanoparticles in toluene hydrogenation
The kinetics of toluene hydrogenation over Ni-supported catalysts with various supports was investigated under the wide range of conditions as 130 to 210 °C reaction temperature, 2.6×10-5 to 5.9×10-5 atm partial pressure...
QSAR relationships The changes in the ratio of electrons to the natural charge of atoms in the complexes of glycine and alanine amino acids with intermediates
In this paper, the quantum chemistry calculations related to the structural parameter of the three anions and the resulting complexes with glycine and alanine have been performed. The calculations were carried out using...