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Frontier molecular orbitals of the neutral butadiyne-bridged diporphyrin 4. |
Solar energy conversion, grey-water purification, and alternative energy sources are increasingly important areas of research for future sustainability. QUT researcher Dr Greg Wilson is investigating the application of a nano-scale device to solar energy conversion, grey-water purification and the generation of hydrogen as an alternative energy source. Mr Wilson’s research has relied on the use of QUT’s resources including supercomputing facilities and research support services.
To complete his research, Mr Wilson needed to perform quantum chemical calculations on pigment molecules as aspects of the nanoscale device, to allow an understanding of their chemical properties. However, the size and complexity of the molecules presented significant challenges. Moreover, Mr Wilson needed to see how chemical properties affect the colour of molecules, enabling their use in colour displays. Mr Wilson also needed to investigate linked porphyrins (see Figure 1) as a type of molecular wire for use in non-linear optics and nanoscale devices. These tasks were beyond the capabilities of a normal personal computer (PC) due to the extensive calculations, visualisations and modelling required.
Dr Wilson was aided in his research by access to QCIF-funded supercomputing facilities at QUT and UQ. More complex experiments required the use of the supercomputer at the Australian National University in Canberra. In addition Mr Wilson was assisted with graphical representations of the data by graphical rendering of molecule surfaces. Thus, making visualisations easier, and possible for use in his thesis and presentations.
The use of QCIF and APAC-funded supercomputing facilities at QUT, especially the modelling of pigments for the dye sensitised solar cell, aided Mr Wilson to understand aspects of his PhD, including molecular behaviour. Also, the understanding generated about linked-porphyrin has led to a publication in a leading journal.
Research into sustainable sources of energy continues to grow in importance. Mr Wilson’s research has contributed to this important area and was enabled through the use of QCIF's resources.
Contacts
Dr
Gregory Wilson
QUT & CSIRO
Publications
G.J. Wilson, D.P. Arnold, “Time dependent density functional molecular orbital
and excited state calculations on bis(porphyrinyl)butadiynes in the monocationic,
neutral, monoanionic and dianionic oxidation states”.