Research areas: 

Year:  2010  

Type of Publication:  Article  
Authors: 


Journal:  Journal of Computational and Theoretical Nanoscience  Volume:  7  
Number:  12  
Month:  DEC 2010  
BibTex: 

Note:  PT: J; SI: SI; TC: 1; UT: WOS:000283899300012 

Abstract:  Singlewalled carbon nanotubes (SWNTs) are carbon allotropes with electronic structures that vary with the diameter and helical wrapping of the constituent graphene sheet, which characterize the SWNT chiraility. A computationally efficient numerical algorithm is derived for determining chiralitydependent adsorption rate constants in chemical reaction networks of SWNTs. A set of decoupled differential equations is derived for the total molar composition of vacant sites for the SWNTs of various chiralities, which requires no assumptions with regard to quasisteadystate or the relative rates of adsorption and subsequent chemical reactions. Identifiability analysis indicates that quasisteadystate operation results in the loss of information on the individual reactivity so that only the ratios of the adsorption rate constants can be estimated. Such SWNT reaction network models can be used to maximize sensitivity and selectivity in biosensors, manipulate the electronic properties of SWNTs in nanotubebased field effect transistors, and maximize the efficiency of electronic structurebased separations of SWNT mixtures. 

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