Carbon nanotubes exhibit properties ideal for developing ultra-light high strength materials for aerospace structural applications, nanoelectromechanical systems (NEMS) for sensor and actuator applications, functionalized nanotubes for metrology and nanomanipulation applications, and hydrogen and lithium storage for energy storage and or fuel-cell applications, and doped nanotubes for nanoelectronics applications. During the past year we have investigated mechanical properties, thermal conductivity and chemical reactivity of individual carbon and boron nitride nanotubes for the above applications. We are pursuing comprehensive investigations of the structural, mechanical and chemical properties of individual nanotubes. Additionally, we will focus on simulations of nanotube-polymer matrix interfaces, and possible modification of interfaces that could significantly increase load transfer across nanotube-polymer matrix interfaces. We will also investigate the use of fullerenes and nanotubes in novel electronic, sensing and computing devices, as well as novel applications of heteroatomic nanotubes which are not envisioned with carbon nanotubes. Continued collaboration with external researchers (Prof. K.J. Cho of Stanford University and Prof. Madhu Menon of University of Kentucky) some of the above projects is in progress. A new thrust area into developing classical force field function using genetic algorithm, that has started to show promising results recently, will be put on a much firmer footing with possible demonstration of the parametrization of classical force-field functions for some semiconducting and/or ceramic heteroatomic species.

Specific Projects:

1. Develop models and simulate nanotube/matrix interfaces for nanomechanics, and structural understanding of nanotube-composites. (Collaborators: C. Wei a postdoc at Stanford, and K. Cho, Stanford)

2. Investigate chemisorption, diffusion and storage mechanism of hydrogen and other species in nanotubes or nanotube based materials.

3. Study structural, electronic and transport behavior of heteroatomic nanotubes, and nanotube multiple junctions for novel sensing, materials and computing applications. (Collaborators: M. Menon (UK), M. Osman (WSU))

4. Propose and examine endo-fullerene and compressed bucky onion based models of quantum bits for solid-state quantum computers, and develop universal models of reactivity on curved surfaces (Collaborators: S. Park a student at Stanford, and K. Cho, Stanford)

5. Use Genetic Algorithm (GA) based strategies and approaches for developing interatomic force field functions for semiconductors and ceramics. (Collaborator: Al Globus)