Computational nanomaterials science
This program brings together a hierarchy of state-of-the-art computational methods to address both applications and requisite theoretical methodology development in relation to the other programs, thus facilitating the pipeline from fundamental understanding to practical solutions and products. Successful pursuit of these applications demands not only technical excellence and interdisciplinary collaboration but also novel methodology development.
The computational program encompasses a wide range of in silico research utilising molecular dynamics, particle dynamics and first-principle quantum mechanics in order. This research provides:
(i) Mechanistic insights in relation to prior experimental observations within the Centre and thereby enhance the design and development of new functional nanomaterials for a multitude of applications and
(ii) New predictions of chemical reactive, photophysical, electronic and mechanical properties of nanoparticles that may stimulate or suggest new directions for experiments. The computational work carried out within the program has direct relevance, not only to the nanomaterials programs within the Centre, but also in the wider international research community, as evidenced by a number of publications in high impact journals in 2009.
This program currently runs the following projects:
Simulation of hydrogen storage in novel carbon and/or light metal-based nanostructured and nanocomposite materials
(Smith, Du, Yao, Sun, Lu)
This project explores computationally the hydrogen storage potential of novel nano-structured materials based on carbon, magnesium and other light elements.
Computational studies of polymer nanocomposites from mineral clays
(Yu, Zeng)
This project aims to investigate, by means of molecular modelling techniques, the fundamentals of organoclays and polymer nanocomposites, in particular, their interfacial molecular structure and interactions.
Function-driven synthesis of low-dimensional metal nanoparticles
(Yu, Jiang)
This project aims to develop novel strategies to control synthesis of metal nanoparticles (e.g., Au, Ag, Cu, Pt, Pd) with well-defined morphology, size, orientation, crystallisation and surface termination for multi-functional properties (optical, electronic, magnetic, and chemical properties).
Modelling titania nanoparticle morphology control, photocatalysis and visible light response
(Smith, Sun, Lu, Wang)
This project involves the use of theory and modelling to inform and complement experimental projects within the Centre that work towards the controlled synthesis of titania (TiO2) nanoparticles for photocatalytic applications.
Interfacing molecular dynamic and granular simulations for nanoparticle systems
(Yu, Zeng, Dong, Yang, Zou)
This project aims to develop a simulation model by bridging the gap between atomic-scale (MD) and particle-scale (GD) simulations and to explore the formation, interactions, behaviours and performance of nanoparticles without ignoring or incorrectly averaging the effects of their underlying molecular architectures.
Modelling electronic functionality in low-dimensional carbon and boron-nitride nanomaterials
(Smith, Du, Lu, Chen)
This project implements advanced theoretical modelling to explore electronic structure and charge/spin transport issues in low dimensional C/BN based nanostructures, with a view towards the development of novel design strategies for truly smaller, faster and smarter electronics materials.
Nanoparticle/dendrimer complexation with DNA and RNA for gene delivery and gene therapy applications
(Smith, Zhang, Lu, Xu)
This work contributes towards a knowledge-based approach to optimising the efficiency of gene delivery to cells for biomedical and biotechnology applications.
