Chemists at two Asia/Pacific-based universities have used computer modeling on a simple chemical reaction to develop a new methodology for scientists around the world.
Dr Michael A Collins of the Research School of Chemistry, Australian National University, and Dr Donghui Zhang of the National University of Singapore have collaborated on a new methodology to analyse hydrogen reacting with heavy water. The researchers have developed a new high-resolution map of the energy surface of the molecules and used quantum dynamics to develop a model of the chemical reaction and its speed.
"It's a benchmark calculation," Dr Collins said. "We used a relatively simple chemical reaction that needed to be done precisely to get the correct answer. The building of the energy surface took months, even with the most advanced computer technology. It was important to show it can be done. Now we can use the process to study other chemical reactions."
The researchers developed the simulation to gain new insights into chemical reactions and the time they take. "By using computer models we can 'see' just how the atoms move," Dr Collins said. "This new methodology is far better than any previously available approach to the construction of potential energy surfaces for chemical reactions."
Computer modeling can be used to predict the new chemicals formed and the time it takes for the reaction. It is hoped this modeling method will be adopted by quantum chemists who are investigating many types of reactions. In the future this computer modeling could influence research under way in areas such as atmospheric chemistry, industrial chemistry, and ultimately drug design.
"We are giving away the computer software and the technical advantage that we have developed, to accelerate progress in Chemistry worldwide," Dr Collins said. "We are looking forward to using the new Australian Partnership for Advanced Computing (APAC) system once it is operating. The increased computing capabilities will allow us to scale up our research."
The results of the collaborative research are published in the latest issue of the US based journal Science.
Dr Michael Collins website:http://rsc.anu.edu.au/RSC/ChemResearch/Chemists/collins.html
Materials provided by Australian National University. Note: Content may be edited for style and length.
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