Molecular dynamics simulation study of neon adsorption on single-walled carbon nanotubes

被引：12

作者：

Foroutan, Masumeh ^{[1
]}

Nasrabadi, Amir Taghavi ^{[1
]}

机构：

[1] Univ Tehran, Coll Sci, Sch Chem, Dept Phys Chem, Tehran, Iran

来源：

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES | 2010年 / 43卷 / 01期

关键词：

HYDROGEN-STORAGE; BUNDLES; METHANE; DIFFUSION; TEMPERATURE; NITROGEN; MIXTURE; MODEL; XE;

D O I：

10.1016/j.physe.2010.07.020

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

Using molecular dynamics (MD) simulations, neon adsorption on an open-ended (10,10) single-walled carbon nanotube (SWCNT) was investigated at supercritical temperatures of neon, i.e. T=50, 70, and 90 K. Adsorption isotherms, heat of adsorption, self-diffusion coefficients, activation energy, and structural properties of neon gas were computed and analyzed in detail. All adsorption isotherms are predicted to be of Langmuir shape type I at this range of temperature. The results show that temperature is in a direct correlation with adsorption capacity, i.e. increase in temperature causes lower adsorption of neon gas by SWCNT. All aforementioned quantities confirm this fact and are in good agreement with previous experimental and theoretical works. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：261 / 265

页数：5

共 33 条

[1]

Allen M. P., 1987, COMPUTER SIMULATION

[2] Adsorption and diffusion of molecular nitrogen in single wall carbon nanotubes [J].

Arora, G ;

Wagner, NJ ;

Sandler, SI .

LANGMUIR, 2004, 20 (15) :6268-6277

[3]

Calbi MM, 2002, PHYS REV B, V66, DOI 10.1103/PhysRevB.66.115413

[4] Phases of neon, xenon, and methane adsorbed on nanotube bundles [J].

Calbi, MM ;

Gatica, SM ;

Bojan, MJ ;

Cole, MW .

JOURNAL OF CHEMICAL PHYSICS, 2001, 115 (21) :9975-9981

[5] Self-diffusion of methane in single-walled carbon nanotubes at sub- and supercritical conditions [J].

Cao, DP ;

Wu, JZ .

LANGMUIR, 2004, 20 (09) :3759-3765

[6] Molecular dynamics simulations on the effects of diameter and chirality on hydrogen adsorption in single walled carbon nanotubes [J].

Cheng, HS ;

Cooper, AC ;

Pez, GP ;

Kostov, MK ;

Piotrowski, P ;

Stuart, SJ .

JOURNAL OF PHYSICAL CHEMISTRY B, 2005, 109 (09) :3780-3786

[7] A 2ND GENERATION FORCE-FIELD FOR THE SIMULATION OF PROTEINS, NUCLEIC-ACIDS, AND ORGANIC-MOLECULES [J].

CORNELL, WD ;

CIEPLAK, P ;

BAYLY, CI ;

GOULD, IR ;

MERZ, KM ;

FERGUSON, DM ;

SPELLMEYER, DC ;

FOX, T ;

CALDWELL, JW ;

KOLLMAN, PA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1995, 117 (19) :5179-5197

[8] Adsorption of organic vapors on single-walled carbon nanotubes [J].

Crespo, Dennis ;

Yang, Ralph T. .

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 2006, 45 (16) :5524-5530

[9] Review of hydrogen storage by adsorption in carbon nanotubes [J].

Darkrim Lamari, F ;

Malbrunot, P ;

Tartaglia, GP .

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2002, 27 (02) :193-202

[10] MOLECULAR-DYNAMICS STUDIES ON ZEOLITES .6. TEMPERATURE-DEPENDENCE OF DIFFUSION OF METHANE IN SILICALITE [J].

DEMONTIS, P ;

SUFFRITTI, GB ;

FOIS, ES ;

QUARTIERI, S .

JOURNAL OF PHYSICAL CHEMISTRY, 1992, 96 (03) :1482-1490

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