Research & Development World

  • R&D World Home
  • Topics
    • Aerospace
    • Automotive
    • Biotech
    • Careers
    • Chemistry
    • Environment
    • Energy
    • Life Science
    • Material Science
    • R&D Management
    • Physics
  • Technology
    • 3D Printing
    • A.I./Robotics
    • Software
    • Battery Technology
    • Controlled Environments
      • Cleanrooms
      • Graphene
      • Lasers
      • Regulations/Standards
      • Sensors
    • Imaging
    • Nanotechnology
    • Scientific Computing
      • Big Data
      • HPC/Supercomputing
      • Informatics
      • Security
    • Semiconductors
  • R&D Market Pulse
  • R&D 100
    • Call for Nominations: The 2025 R&D 100 Awards
    • R&D 100 Awards Event
    • R&D 100 Submissions
    • Winner Archive
    • Explore the 2024 R&D 100 award winners and finalists
  • Resources
    • Research Reports
    • Digital Issues
    • R&D Index
    • Subscribe
    • Video
    • Webinars
  • Global Funding Forecast
  • Top Labs
  • Advertise
  • SUBSCRIBE

Computing Power Solves Molecular Mystery

By Norwegian University of Science and Technology | July 24, 2018

Researchers had to study almost 100,000 simulation images of this type before they were able to identify what triggers the water molecules to split. Lots of computing power went into those simulations. Credit: NTNU

Chemical reactions take place around us all the time – in the air we breathe, the water we drink, and in the factories that make products we use in everyday life. And those reactions happen way faster than you can imagine.

Given optimal conditions, molecules can react with each other in a quadrillionth of a second.

Industry is constantly striving to achieve faster and better chemical processes. Producing hydrogen, which requires splitting water molecules, is one example.

In order to improve the processes we need to know how different molecules react with each other and what triggers the reactions.

Challenging, even with computer simulations

Computer simulations help make it possible to study what happens during a quadrillionth of a second.

So if the sequence of a chemical reaction is known, or if the triggers that initiate the reaction occur frequently, the steps of the reaction can be studied using standard computer simulation techniques.

But this is often not the case in practice. Molecular reactions frequently behave differently. Optimal conditions are often not present – like with water molecules used in hydrogen production – and this makes reactions challenging to investigate, even with computer simulations.

Until recently, we haven’t known what initiates the splitting of water molecules. What we do know is that a water molecule has a life span of ten hours before it splits. Ten hours may not sound like a long time, but compared to the molecular time scale – a quadrillionth of a second – it’s really long.

This makes it super challenging to figure out the mechanism that causes water molecules to divide. It’s like looking for a needle in a huge haystack.

Combining two techniques

NTNU researchers have recently found a way to identify the needle in just such a haystack. In their study, they combined two techniques that had not previously been used together.

Researchers had to study almost 100,000 simulation images of this type before they were able to identify what triggers the water molecules to split. Lots of computing power went into those simulations.

By using their special simulation method, the researchers first managed to simulate exactly how water molecules split.

“We started looking at these ten thousand simulation films and analysing them manually, trying to find the reason why water molecules split,” says researcher Anders Lervik at NTNU’s Department of Chemistry. He carried out his work with Professor Titus van Erp.

Huge amounts of data

“After spending a lot of time studying these simulation films, we found some interesting relationships, but we also realized that the amount of data was too massive to investigate everything manually.

The researchers used a machine learning method to discover the causes that trigger the reaction. This method has never been used for simulations of this type. Through this analysis, the researchers discovered a small number of variables that describe what initiates the reactions.

What they found provides detailed knowledge of the causative mechanism, as well as ideas for ways to improve the process.

Finding ways for industrial chemical reactions to happen faster and more efficiently has taken a significant step forward with this research. It offers great potential for improving hydrogen production.

Related Articles Read More >

A new wave of metalworking lets semiconductor crystals bend and stretch
SLAC–Stanford team captures protein‑free RNA megastructures in bacteria
Visible‑light photoenzymes craft drug‑relevant β‑lactams and cyclobutanes in ordinary air
SOCMA poll: 59% of specialty chemical firms skip stockpiling despite tariff threat, leaving R&D supply questions
rd newsletter
EXPAND YOUR KNOWLEDGE AND STAY CONNECTED
Get the latest info on technologies, trends, and strategies in Research & Development.
RD 25 Power Index

R&D World Digital Issues

Fall 2024 issue

Browse the most current issue of R&D World and back issues in an easy to use high quality format. Clip, share and download with the leading R&D magazine today.

Research & Development World
  • Subscribe to R&D World Magazine
  • Enews Sign Up
  • Contact Us
  • About Us
  • Drug Discovery & Development
  • Pharmaceutical Processing
  • Global Funding Forecast

Copyright © 2025 WTWH Media LLC. All Rights Reserved. The material on this site may not be reproduced, distributed, transmitted, cached or otherwise used, except with the prior written permission of WTWH Media
Privacy Policy | Advertising | About Us

Search R&D World

  • R&D World Home
  • Topics
    • Aerospace
    • Automotive
    • Biotech
    • Careers
    • Chemistry
    • Environment
    • Energy
    • Life Science
    • Material Science
    • R&D Management
    • Physics
  • Technology
    • 3D Printing
    • A.I./Robotics
    • Software
    • Battery Technology
    • Controlled Environments
      • Cleanrooms
      • Graphene
      • Lasers
      • Regulations/Standards
      • Sensors
    • Imaging
    • Nanotechnology
    • Scientific Computing
      • Big Data
      • HPC/Supercomputing
      • Informatics
      • Security
    • Semiconductors
  • R&D Market Pulse
  • R&D 100
    • Call for Nominations: The 2025 R&D 100 Awards
    • R&D 100 Awards Event
    • R&D 100 Submissions
    • Winner Archive
    • Explore the 2024 R&D 100 award winners and finalists
  • Resources
    • Research Reports
    • Digital Issues
    • R&D Index
    • Subscribe
    • Video
    • Webinars
  • Global Funding Forecast
  • Top Labs
  • Advertise
  • SUBSCRIBE