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231224s2012 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.22884
|2 doi
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|a DE-627
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|a eng
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| 100 |
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|a Kaukonen, M
|e verfasserin
|4 aut
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|a Lennard-Jones parameters for small diameter carbon nanotubes and water for molecular mechanics simulations from van der Waals density functional calculations
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|c 2012
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Completed 29.05.2012
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|a Date Revised 09.02.2012
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright © 2012 Wiley Periodicals, Inc.
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|a Lennard-Jones (LJ) parameters are derived for classical nonpolarizable force fields for carbon nanotubes (CNTs) and for CNT-water interaction from van der Waals (vdW) enhanced density functional calculations. The new LJ parameters for carbon-carbon interactions are of the same order as those previously used in the literature but differ significantly for CNT-water interactions. This may partially originate from the fact that in addition to pure vdW interactions the polarization and other quantum mechanics effects are embedded into the LJ-potential
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|a Journal Article
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|a Gulans, A
|e verfasserin
|4 aut
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|a Havu, P
|e verfasserin
|4 aut
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| 700 |
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|a Kauppinen, E
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 33(2012), 6 vom: 05. März, Seite 652-8
|w (DE-627)NLM098138448
|x 1096-987X
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|g volume:33
|g year:2012
|g number:6
|g day:05
|g month:03
|g pages:652-8
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|u http://dx.doi.org/10.1002/jcc.22884
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