Forum for Science, Industry and Business

Sponsored by:     3M 
Search our Site:

 

Livermore scientists reveal details of reactive states of water-to-air interface

30.01.2004


Using the latest terascale ASCI computers, scientists at Lawrence Livermore National Laboratory have revealed details of the reactive states and faster relaxation of molecules at the water-to-air interface.



Scientists Christopher Mundy and I-Feng Kuo created the first ab initio calculations of a stable aqueous liquid-vapor interface. The simulations serve as a robust predictive tool in the investigation of electronic properties of molecules at interfaces.

These complex theoretical models have captured surface phenomena of water that have recently been observed experimentally in the group of Professor Rich Saykally at UC-Berkeley. The results are presented in the January 30 edition of Science.


The researchers first stabilized a region of bulk water in the center of a water slab so they could quantify the reactive states and surface relaxation as the bulk water approached the liquid-vapor interface.

Data analysis shows that there is a faster relaxation of water molecules at the interface and the surface contains far more reactive states than the bulk.

"These simulations serve as an important step toward the use of terascale resources to produce simulations of water in complex environments," Mundy said. "The chemistry and physics of the aqueous liquid-vapor interface have been receiving recent attention because of new experimental techniques to characterize its structure."

The ab initio simulations of the aqueous liquid/vapor interface have a resolution of approximately 35 angstrom and contain a total of 216 water molecules.

Characterizing water at the liquid-to-air interface produces important results in atmospheric science. The Saykally group experiments on the aqueous liquid-vapor interface have provided additional proof of dangling oxygen-hydrogen bonds present at the surface, strong evidence for surface relaxation, and new structural portions in which both hydrogens are dangling.

The Livermore work seems to have captured all these surface events. Ab initio simulations present an unbiased representation of water in different environments and are ideal for explaining surface conditions.


###
Founded in 1952, Lawrence Livermore National Laboratory is a national security laboratory, with a mission to ensure national security and apply science and technology to the important issues of our time. Lawrence Livermore National Laboratory is managed by the University of California for the U.S. Department of Energy’s National Nuclear Security Administration.


Anne Stark | EurekAlert!
Further information:
http://www.llnl.gov/

More articles from Life Sciences:

nachricht Tag it EASI – a new method for accurate protein analysis
20.06.2018 | Max-Planck-Institut für Biochemie

nachricht How to track and trace a protein: Nanosensors monitor intracellular deliveries
19.06.2018 | Universität Basel

All articles from Life Sciences >>>

The most recent press releases about innovation >>>

Die letzten 5 Focus-News des innovations-reports im Überblick:

Im Focus: Temperature-controlled fiber-optic light source with liquid core

In a recent publication in the renowned journal Optica, scientists of Leibniz-Institute of Photonic Technology (Leibniz IPHT) in Jena showed that they can accurately control the optical properties of liquid-core fiber lasers and therefore their spectral band width by temperature and pressure tuning.

Already last year, the researchers provided experimental proof of a new dynamic of hybrid solitons– temporally and spectrally stationary light waves resulting...

Im Focus: Overdosing on Calcium

Nano crystals impact stem cell fate during bone formation

Scientists from the University of Freiburg and the University of Basel identified a master regulator for bone regeneration. Prasad Shastri, Professor of...

Im Focus: AchemAsia 2019 will take place in Shanghai

Moving into its fourth decade, AchemAsia is setting out for new horizons: The International Expo and Innovation Forum for Sustainable Chemical Production will take place from 21-23 May 2019 in Shanghai, China. With an updated event profile, the eleventh edition focusses on topics that are especially relevant for the Chinese process industry, putting a strong emphasis on sustainability and innovation.

Founded in 1989 as a spin-off of ACHEMA to cater to the needs of China’s then developing industry, AchemAsia has since grown into a platform where the latest...

Im Focus: First real-time test of Li-Fi utilization for the industrial Internet of Things

The BMBF-funded OWICELLS project was successfully completed with a final presentation at the BMW plant in Munich. The presentation demonstrated a Li-Fi communication with a mobile robot, while the robot carried out usual production processes (welding, moving and testing parts) in a 5x5m² production cell. The robust, optical wireless transmission is based on spatial diversity; in other words, data is sent and received simultaneously by several LEDs and several photodiodes. The system can transmit data at more than 100 Mbit/s and five milliseconds latency.

Modern production technologies in the automobile industry must become more flexible in order to fulfil individual customer requirements.

Im Focus: Sharp images with flexible fibers

An international team of scientists has discovered a new way to transfer image information through multimodal fibers with almost no distortion - even if the fiber is bent. The results of the study, to which scientist from the Leibniz-Institute of Photonic Technology Jena (Leibniz IPHT) contributed, were published on 6thJune in the highly-cited journal Physical Review Letters.

Endoscopes allow doctors to see into a patient’s body like through a keyhole. Typically, the images are transmitted via a bundle of several hundreds of optical...

All Focus news of the innovation-report >>>

Anzeige

Anzeige

VideoLinks
Industry & Economy
Event News

Munich conference on asteroid detection, tracking and defense

13.06.2018 | Event News

2nd International Baltic Earth Conference in Denmark: “The Baltic Sea region in Transition”

08.06.2018 | Event News

ISEKI_Food 2018: Conference with Holistic View of Food Production

05.06.2018 | Event News

 
Latest News

Creating a new composite fuel for new-generation fast reactors

20.06.2018 | Materials Sciences

Game-changing finding pushes 3D-printing to the molecular limit

20.06.2018 | Materials Sciences

Could this material enable autonomous vehicles to come to market sooner?

20.06.2018 | Materials Sciences

VideoLinks
Science & Research
Overview of more VideoLinks >>>