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Effect of chemical potential on the computer simulation of hydrogen storage in single walled carbon nanotubes
Zheng, H; Wang, SQ; Cheng, HM
Corresponding AuthorCheng, HM(cheng@imr.ac.cn)
2004-06-01
Source PublicationSCIENCE IN CHINA SERIES B-CHEMISTRY
ISSN1006-9291
Volume47Issue:3Pages:222-227
AbstractGrand canonical Monte Carlo molecular simulations were carried out for hydrogen adsorption in single-walled carbon nanotubes. It was found that variations in chemical potential may result in a great change in the hydrogen storage capacity of single-walled carbon nanotubes. Hydrogen adsorption isotherms of single-walled carbon nanotubes at 298.15 K were calculated using a modified chemical potential, and the result obtained is closer to the experimental results. By comparing the experimental and simulation results, it is proposed that chemical adsorption may exist for hydrogen adsorption in single-walled carbon nanotubes.
Keywordchemical potential Monte Carlo simulation single walled nanotube hydrogen adsorption simulation
DOI10.1360/03yb0058
Indexed BySCI
Language英语
WOS Research AreaChemistry
WOS SubjectChemistry, Multidisciplinary
WOS IDWOS:000222903400007
PublisherSCIENCE CHINA PRESS
Citation statistics
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/81315
Corresponding AuthorCheng, HM
AffiliationChinese Acad Sci, Met Res Inst, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China
Recommended Citation
GB/T 7714
Zheng, H,Wang, SQ,Cheng, HM. Effect of chemical potential on the computer simulation of hydrogen storage in single walled carbon nanotubes[J]. SCIENCE IN CHINA SERIES B-CHEMISTRY,2004,47(3):222-227.
APA Zheng, H,Wang, SQ,&Cheng, HM.(2004).Effect of chemical potential on the computer simulation of hydrogen storage in single walled carbon nanotubes.SCIENCE IN CHINA SERIES B-CHEMISTRY,47(3),222-227.
MLA Zheng, H,et al."Effect of chemical potential on the computer simulation of hydrogen storage in single walled carbon nanotubes".SCIENCE IN CHINA SERIES B-CHEMISTRY 47.3(2004):222-227.
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