NDLI: Natural gas storage on silicon, carbon, and silicon carbide nanotubes: a combined quantum mechanics and grand canonical Monte Carlo simulation study

Content Provider	Springer Nature Link
Author	Mahdizadeh, Sayyed Jalil Goharshadi, Elaheh K.
Copyright Year	2013
Abstract	Grand canonical Monte Carlo (GCMC) simulation combined with ab initio quantum mechanics calculations were employed to study methane storage in homogeneous armchair open-ended single-walled silicon nanotubes (SWSiNTs), single-walled carbon nanotubes (SWCNTs), and single-walled silicon carbide nanotubes (SWSiCNTs) in triangular arrays. Two different groups of nanotubes were studied: the first were (12,12) SiNTs, (19,19) CNTs, and (15,15) SiCNTs and the second were (7,7) SiNTs, (11,11) CNTs, and (9,9) SiCNTs with the diameters of 26 and 15 Å for the first and second groups, respectively. The simulations were carried out at different thermodynamic states. The potential energy functions were calculated using ab initio quantum mechanics and then fitted with (12,6) Lennard–Jones potential model as a bridge between first-principles calculations and GCMC simulations. The absolute, excess, and delivery adsorption isotherms of methane were calculated for two groups of nanotubes. The specific surface area and the isosteric heat of adsorption were computed. The radial distribution functions for the adsorbed molecules on different nanotubes were also calculated. Different isotherm models were fitted with the simulation adsorption data. According to the results, the excess uptake value of methane adsorption in (11,11) CNT array exceeded the US Department of Energy target (180 V/V at 298 K and 35 bar). The results also indicate that SiNTs and SiCNTs are not desirable materials compared with corresponding CNTs for natural gas storage.
Starting Page	1
Ending Page	20
Page Count	20
File Format	PDF
ISSN	13880764
Journal	Journal of Nanoparticle Research
Volume Number	15
Issue Number	1
e-ISSN	1572896X
Language	English
Publisher	Springer Netherlands
Publisher Date	2013-01-04
Publisher Place	Dordrecht
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	GCMC simulation Ab initio ANG, SWSiNT SWCNT SWSiCNT Nanotechnology Inorganic Chemistry Characterization and Evaluation of Materials Physical Chemistry Optics, Optoelectronics, Plasmonics and Optical Devices
Content Type	Text
Resource Type	Article
Subject	Chemistry Nanoscience and Nanotechnology Atomic and Molecular Physics, and Optics Condensed Matter Physics Bioengineering Modeling and Simulation

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