Modeling carbon nanotube-DNA hybrid materials

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Carbon nanotube (CNT) is a novel material with unique mechanical, thermal, optical and electronic properties. The proposed work is motivated by the emerging interest in the integration of CNTs and biological structures in nanotechnology and biomedical applications. For example, it has be discovered recently that single-stranded DNA can form a hybrid with CNT by wrapping around it in a helical fashion, and provide efficient separation of as-produced CNT bundles. Selective cancer cell destruction has been achieved using functionalized single-walled carbon nanotubes (SWCNTs), without harming normal cells. SWCNTs have also been shown to have the ability of detecting conformational transitions of DNA. Development of these technologies depends critically on the nature of the CNT and the bio-structure forming the hybrid and the properties of the hybrid material. To understand and predict the properties requires us to develop models for the interactions between CNT and bio-structures. In this work, we focus our effort on understanding the major interactions between CNT and DNA, and combining them into one framework by developing models with a few materials properties that can encapsulate much of the molecular details, and are of a form that allows analysis of many phenomena at the meso-scale. The interactions to be studied in this work are also common in many other nano-bio systems. Therefore the results from this work will be beneficial to a class of biological molecule/inorganic system interaction problems related to the engineering of nano-biomolecular material in electronic industry, nanotechnology and biomedical applications.