ANU discovery could change the study of chemistry

November 02, 2000

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, ANU 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:

For more information please contact:
Dr Michael Collins +612 6249 3254 (W) or email:

Clarissa Thorpe, ANU Public Affairs, +612 6249 5575 (w) 0416 249 245 (mob) or email:

Australian National University

Related Chemistry Articles from Brightsurf:

Searching for the chemistry of life
In the search for the chemical origins of life, researchers have found a possible alternative path for the emergence of the characteristic DNA pattern: According to the experiments, the characteristic DNA base pairs can form by dry heating, without water or other solvents.

Sustainable chemistry at the quantum level
University of Pittsburgh Associate Professor John A. Keith is using new quantum chemistry computing procedures to categorize hypothetical electrocatalysts that are ''too slow'' or ''too expensive'', far more thoroughly and quickly than was considered possible a few years ago.

Can ionic liquids transform chemistry?
Table salt is a commonplace ingredient in the kitchen, but a different kind of salt is at the forefront of chemistry innovation.

Principles for a green chemistry future
A team led by researchers from the Yale School of Forestry & Environmental Studies recently authored a paper featured in Science that outlines how green chemistry is essential for a sustainable future.

Sugar changes the chemistry of your brain
The idea of food addiction is a very controversial topic among scientists.

Reflecting on the year in chemistry
A lot can happen in a year, especially when it comes to science.

Better chemistry through tiny antennae
A research team at The University of Tokyo has developed a new method for actively controlling the breaking of chemical bonds by shining infrared lasers on tiny antennae.

Chemistry in motion
For the first time, researchers have managed to view previously inaccessible details of certain chemical processes.

Researchers enrich silver chemistry
Researchers from Russia and Saudi Arabia have proposed an efficient method for obtaining fundamental data necessary for understanding chemical and physical processes involving substances in the gaseous state.

The chemistry behind kibble (video)
Have you ever thought about how strange it is that dogs eat these dry, weird-smelling bits of food for their entire lives and never get sick of them?

Read More: Chemistry News and Chemistry Current Events is a participant in the Amazon Services LLC Associates Program, an affiliate advertising program designed to provide a means for sites to earn advertising fees by advertising and linking to