Featured Research

from universities, journals, and other organizations

Computer-Modeling Discovery Could Change The Study Of Chemistry

Date:
November 6, 2000
Source:
Australian National University
Summary:
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. 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.

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


Story Source:

The above story is based on materials provided by Australian National University. Note: Materials may be edited for content and length.


Cite This Page:

Australian National University. "Computer-Modeling Discovery Could Change The Study Of Chemistry." ScienceDaily. ScienceDaily, 6 November 2000. <www.sciencedaily.com/releases/2000/11/001106060940.htm>.
Australian National University. (2000, November 6). Computer-Modeling Discovery Could Change The Study Of Chemistry. ScienceDaily. Retrieved October 23, 2014 from www.sciencedaily.com/releases/2000/11/001106060940.htm
Australian National University. "Computer-Modeling Discovery Could Change The Study Of Chemistry." ScienceDaily. www.sciencedaily.com/releases/2000/11/001106060940.htm (accessed October 23, 2014).

Share This



More Matter & Energy News

Thursday, October 23, 2014

Featured Research

from universities, journals, and other organizations


Featured Videos

from AP, Reuters, AFP, and other news services

Chameleon Camouflage to Give Tanks Cloaking Capabilities

Chameleon Camouflage to Give Tanks Cloaking Capabilities

Reuters - Innovations Video Online (Oct. 22, 2014) — Inspired by the way a chameleon changes its colour to disguise itself; scientists in Poland want to replace traditional camouflage paint with thousands of electrochromic plates that will continuously change colour to blend with its surroundings. The first PL-01 concept tank prototype will be tested within a few years, with scientists predicting that a similar technology could even be woven into the fabric of a soldiers' clothing making them virtually invisible to the naked eye. Matthew Stock reports. Video provided by Reuters
Powered by NewsLook.com
Jet Sales Lift Boeing Profit 18 Pct.

Jet Sales Lift Boeing Profit 18 Pct.

Reuters - Business Video Online (Oct. 22, 2014) — Strong jet demand has pushed Boeing to raise its profit forecast for the third time, but analysts were disappointed by its small cash flow. Fred Katayama reports. Video provided by Reuters
Powered by NewsLook.com
Internet of Things Aims to Smarten Your Life

Internet of Things Aims to Smarten Your Life

AP (Oct. 22, 2014) — As more and more Bluetooth-enabled devices are reaching consumers, developers are busy connecting them together as part of the Internet of Things. (Oct. 22) Video provided by AP
Powered by NewsLook.com
What Is Magic Leap, And Why Is It Worth $500M?

What Is Magic Leap, And Why Is It Worth $500M?

Newsy (Oct. 22, 2014) — Magic Leap isn't publicizing much more than a description of its product, but it’s been enough for Google and others to invest more than $500M. Video provided by Newsy
Powered by NewsLook.com

Search ScienceDaily

Number of stories in archives: 140,361

Find with keyword(s):
 
Enter a keyword or phrase to search ScienceDaily for related topics and research stories.

Save/Print:
Share:  

Breaking News:

Strange & Offbeat Stories

 

Space & Time

Matter & Energy

Computers & Math

In Other News

... from NewsDaily.com

Science News

Health News

Environment News

Technology News



Save/Print:
Share:  

Free Subscriptions


Get the latest science news with ScienceDaily's free email newsletters, updated daily and weekly. Or view hourly updated newsfeeds in your RSS reader:

Get Social & Mobile


Keep up to date with the latest news from ScienceDaily via social networks and mobile apps:

Have Feedback?


Tell us what you think of ScienceDaily -- we welcome both positive and negative comments. Have any problems using the site? Questions?
Mobile iPhone Android Web
Follow Facebook Twitter Google+
Subscribe RSS Feeds Email Newsletters
Latest Headlines Health & Medicine Mind & Brain Space & Time Matter & Energy Computers & Math Plants & Animals Earth & Climate Fossils & Ruins