|Type of Publication:||Article|
|Journal:||Journal of Computational and Theoretical Nanoscience||Volume:||7|
PT: J; SI: SI; TC: 3; UT: WOS:000283899300012
Single-walled 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 chirality-dependent 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 quasi-steady-state or the relative rates of adsorption and subsequent chemical reactions. Identifiability analysis indicates that quasi-steady-state 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 nanotube-based field effect transistors, and maximize the efficiency of electronic structure-based separations of SWNT mixtures.
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