Computational Studies of Nanostructures for the Development of Nanosensors
Calculations will be carried out to characterise and study nanostructures, and to assist in the development of new nanosensors. The structures that will be initially investigated will be graphene-based. Computational studies will include: ab initio studies of molecular interactions; development of density functional theory to treat interactions between carbon nanotubes and structures; study of interactions of adsorbates with nanostructures; study of fluid flow in nanostructures; and characterisation and interpretation of experimental data on nanostructures and adsorbed molecules.
|
Principal Investigator Evan GrayScience Griffith University |
Project h64 |
|
Co-Investigators Christian GowChris Brown John Dobson Alan Knight Andrej Panjkov Peter Johnston Science Griffith University Carlo Paneni School of Science Griffith University Debra Bernhardt Department of Chemistry Griffith University Herbert Paongo Nanoscale Science and Technology Centre Griffith University David Gibson School of Science (Molecular Dynamics Laboratory) Griffith University |
RFCD Codes 240202, 250699, 291804 |
Significant Achievements, Anticipated Outcomes and Future Work
Molecular interactions of monomers with models of graphite-like systems and carbon nanotubes have been considered using ab initio calculations; and modelling. Various approaches have been tested using Ne as the monomer and new potential surfaces have been developed. The results have allowed an approach for efficient determination of interaction potentials to be proposed. This work was presented at the RACI National Convention in Sydney, July 2005 and is being prepared for publication.
Computational Techniques Used
The computer packages GAMESS and G03 were used.
Publications, Awards and External Funding
External Funding and Awards
Suresh Bhatia and Debra J. Bernhardt $258 000 (2005-2007) - Improved nanoscale and molecular models for Nanostructured Carbons and their applications
Publications
None.