Crossing the Boundaries Between Polymer Chemistry and Computer Science

Polymers are fascinating materials that have a significant impact on our daily lives: They can be found in such mundane applications as cars, cups and personal care products as well as in high-tech environments ranging from opto-electronics to anti-cancer drugs.

To design ever better materials and control the molecular structure of the polymers involved, we need to gain an in-depth understanding of how polymers form. Dr Christopher Barner-Kowollik and his colleagues at the Centre for Advanced Macromolecular Design (CAMD) at the School of Chemical Engineering and Industrial Chemistry are doing just that -- understanding polymer formation processes via computer modelling.

“We are really just at the beginning of understanding the true underpinnings of complex architecture polymer formation. A detailed picture of the underpinning processes will greatly enhance our ability to tailor-make polymers for a range of applications,” says Dr Barner-Kowollik, who leads a research thrust into computer modelling of polymerisation processes at CAMD. Since polymer formation processes are very complex and thus their modelling computing intensive, Dr Barner-Kowollik has teamed-up with Dr Gabrielle Keller and Dr Manuel Chakravarty of the School of Computer Science and Engineering to develop new algorithms utilising parallel computing technology based on Monte-Carlo simulations.

The two computer scientists head the programming languages and systems research group, which is working on advanced compiler technologies for high performance computing. Together with PhD student Hugh Chaffey-Millar, the team is confident it can generate a new computational strategy that will cut computational times greatly, thus enabling a fast and efficient design of novel multifunctional polymer architectures.

"I am very excited about linking my expertise in computer science with a concrete application - this sort of cross discipline activitiy is a great learning experience for both the computer scientists and the polymer chemists alike and I am confident we can publish the outcomes in both fields," says Dr Keller.

The team will report on the success of their collaboration in future issues of the faculty newsletter.

Self-cleaning coatings

Dr Venkata Subba Rao Kambala, recipient of 2004 Vice-Chancellor’s postdoctoral fellowship, has initiated research on self-cleaning biocidal titanium dioxide (TiO2) coatings in collaboration with Professors Rose Amal, Mike Brungs and Julian Cox in the School of Chemical Engineering and Industrial Chemistry. His fellowship is focused on the preparation of nano-crystalline TiO2 thin film coatings and their photo-catalytic application for disinfection. His interest in the present fellowship is to develop visible light active coatings for indoor and solar applications.

Dr Kambala, who has been working on this project since June 2004, has been successful in producing durable and transparent coatings of TiO2 as thin films on glass. The self-cleaning property of the glass is made possible by the coating process. The coating also has a superhydrophilic property that makes water droplets spread out, or sheet, across the surface of the glass. The coatings have been used to study the antimicrobial effects on such microorganisms as Escherichia Coli and Salmonella Enteritidis. The coatings have shown excellent bactericidal properties for the destruction of E.Coli when compared to the bench marking P25 TiO2 catalyst (Degussa Corporation, Germany) and the commercially available SUNCLEAN self-cleaning glass.

Dr Kambala measuring the hydrophilic property of TiO2 thin films.

Titanium dioxide has been extensively investigated as a semiconductor photocatalyst since Fujishima and Honda discovered the photocatalytic splitting of water on TiO2 electrodes. This event marked a new era in the area of heterogeneous photocatalysis. However, the use of conventional powder catalysts has many disadvantages during the reaction and in separation after the reaction. Preparation of the catalysts coated as thin films will make it possible to overcome these problems and to extend the industrial applications for uses in antibacterial tiles and self-cleaning glass.

SynchronEyes

Dr Eliathamby Ambikairajah and colleagues in the School of Electrical Engineering and Telecommunications believe they have opened up new avenues for teaching and enhanced student learning with the development of an electronic whiteboard laboratory and tablet-based PC lecture presentations for teaching Digital Signal Processing.

The teaching laboratory incorporates a wall-mounted SMART Board, which serves as an interactive electronic whiteboard that is networked with 30 student workstations. Using SynchronEyes software, the lecturer’s desktop is broadcast onto student monitors to demonstrate a lesson or simulation. This permits the lecturer to write over the top of the whiteboard using an electronic pen, so that all students can see the annotations on their monitors. Students also can use the electronic whiteboard to interact with the lecturer and their peers during tutorial discussion sessions. These interactions are saved as pdf files and emailed to students for future reference. Solutions of tutorials are provided via electronic capture of the lecturer’s handwritten explanation on blank slides together with audio commentary, prepared outside the classroom using the Tablet PC, and can be accessed by students in and outside the laboratory.

An example of the electronic whiteboard.

Dr Ambikairajah says SynchronEyes software facilities improved interaction between the lecturer and students, which promoted better understanding of the material taught compared with traditional methods of teaching.