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 249
- Downloads 0
Aniline adsorption on the surface of a BN nanotube: A Computational study
Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward aniline (C6H5NH2) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsor...
Investigation of Fullerene effect on reactivity of 2-amino-3-(3,4-dihydroxyphenyl)-2-methyl-propanoic acid with NMR parameters
In this research at the first 2-amino-3-(3,4-dihydroxyphenyl)-2-methyl-propanoic acid drug and its fullerene derivative were optimized. NMR calculations for the complexes were carried out at the B3LYP/6-31G*quantum chem...
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...
Evaluating the Thermodynamic Parameters the Derivative [b-5,1] tetrazolo [4,2,1] teriazine (TTA) with Boron nitride nano-cage in Different Temperature Conditions by DFT Method
In thisresearch, the formed reaction derivative of matter [b-5,1] Tetrazolo [4,2,1] Teriazine (TTA) with boron nitride cage Nano-structure was studied in different temperature conditions by DFT method. For this purpose,...
A theoretical study about Substituted effect in current ring and aromaticity with NICS index in nano carrier Xylometazoline drug
Xylometazoline is a drug which is used as a topical nasal decongestant. It is applied directly into the nose, either as a spray or as drops. Xylometazoline is an imidazole derivative which is designed to mimic the molecu...