Forum for Science, Industry and Business

Sponsored by:     3M 
Search our Site:

 

Improved computer simulations enable better calculation of interfacial tension

20.05.2014

Researchers from Mainz University identify novel mechanisms of logarithmic finite-size corrections relevant to the determination of interfacial tension

Computer simulations play an increasingly important role in the description and development of new materials. Yet, despite major advances in computer technology, the simulations in statistical physics are typically restricted to systems of up to a few 100,000 particles, which is many times smaller than the actual material quantities used in typical experiments.


At coexistence, the crystal (red) and the fluid (blue) are separated by interfaces. The simulation box shown here contains 3,660 hard sphere particles. Using periodic boundary conditions and finite-size scaling (systematic variation of the box size), computer simulations allow high precision measurements of the interfacial tension.

source: Fabian Schmitz, Institute of Physics, JGU

Researchers therefore use so-called finite-size corrections in order to adjust the results obtained for comparatively small simulation systems to the macroscopic scale. A team of researchers from Johannes Gutenberg University Mainz (JGU) has now succeeded in better understanding how this technique works when it is used to assess interfacial tension, thus enabling more accurate predictions.

The interfacial tension is an important physical quantity of many phenomena, such as the nucleation of water droplets in the atmosphere, the crystallization of proteins from solutions, and the growth and stability of nanocrystals. It occurs at the interface between different phases of a material, i.e., on the transition between solid, liquid, and gaseous phases.

However, the interfacial tension is difficult to measure experimentally, and reliable analytical theories about it are also lacking. Thus it is of particular importance to develop computer simulation techniques for this phenomenon.

Using an innovative simulation method, Fabian Schmitz, Dr. Peter Virnau, and Professor Kurt Binder of the Condensed Matter Theory group at JGU's Institute of Physics have now succeeded in gaining a better understanding of the nature of finite-size corrections in the determination of interfacial tension.

This work, achieved only after several million CPU hours on the Mainz supercomputer MOGON, will in the future help researchers to analyze interfacial tension with the highest precision by means of simulations. The results were published in the leading journal Physical Review Letters.

High-performance computing becomes increasingly important at Johannes Gutenberg University Mainz. The planned new supercomputer MOGON II is expected to replace the current system in the first quarter of 2016. It is expected that MOGON II will be among the top 100 fastest high-performance computers worldwide.

Publication:
Fabian Schmitz, Peter Virnau, Kurt Binder
Determination of the Origin and Magnitude of Logarithmic Finite-Size Effects on Interfacial Tension: Role of Interfacial Fluctuations and Domain Breathing
Physical Review Letters, 26 March 2014
DOI: 10.1103/PhysRevLett.112.125701

Further information:
Dipl.-Phys. Fabian Schmitz
Condensed Matter Theory
Institute of Physics
Johannes Gutenberg University Mainz (JGU)
D 55099 Mainz, GERMANY
phone +49 6131 39-24104
fax +49 6131 39-25441
e-mail: schmifa@uni-mainz.de
http://www.komet331.physik.uni-mainz.de/schmitz.php

Weitere Informationen:

http://www.uni-mainz.de/presse/17291_ENG_HTML.php - press release ;
http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.112.125701 - article ;
http://www.uni-mainz.de/presse/17279_ENG_HTML.php - press release "EUR 8.7 million for new MOGON II high-performance computer at Johannes Gutenberg University Mainz"

Petra Giegerich |
Further information:
http://www.uni-mainz.de

Further reports about: CPU Computer Interfacial Physics Review Tension play proteins transition

More articles from Information Technology:

nachricht HPC System Hornet Ready to Serve Highest Computational Demands
30.03.2015 | Universität Stuttgart

nachricht Engineers develop new methods to speed up simulations in computational grand challenge
27.03.2015 | University of California - San Diego

All articles from Information Technology >>>

The most recent press releases about innovation >>>

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

Im Focus: Experiment Provides the Best Look Yet at 'Warm Dense Matter' at Cores of Giant Planets

In an experiment at the Department of Energy's SLAC National Accelerator Laboratory, scientists precisely measured the temperature and structure of aluminum as...

Im Focus: Energy-autonomous and wireless monitoring protects marine gearboxes

The IPH presents a solution at HANNOVER MESSE 2015 to make ship traffic more reliable while decreasing the maintenance costs at the same time. In cooperation with project partners, the research institute from Hannover, Germany, has developed a sensor system which continuously monitors the condition of the marine gearbox, thus preventing breakdowns. Special feature: the monitoring system works wirelessly and energy-autonomously. The required electrical power is generated where it is needed – directly at the sensor.

As well as cars need to be certified regularly (in Germany by the TÜV – Technical Inspection Association), ships need to be inspected – if the powertrain stops...

Im Focus: 3-D satellite, GPS earthquake maps isolate impacts in real time

Method produced by UI researcher could improve reaction time to deadly, expensive quakes

When an earthquake hits, the faster first responders can get to an impacted area, the more likely infrastructure--and lives--can be saved.

Im Focus: Atlantic Ocean overturning found to slow down already today

The Atlantic overturning is one of Earth’s most important heat transport systems, pumping warm water northwards and cold water southwards. Also known as the Gulf Stream system, it is responsible for the mild climate in northwestern Europe. 

Scientists now found evidence for a slowdown of the overturning – multiple lines of observation suggest that in recent decades, the current system has been...

Im Focus: Robot inspects concrete garage floors and bridge roadways for damage

Because they are regularly subjected to heavy vehicle traffic, emissions, moisture and salt, above- and underground parking garages, as well as bridges, frequently experience large areas of corrosion. Most inspection systems to date have only been capable of inspecting smaller surface areas.

From April 13 to April 17 at the Hannover Messe (hall 2, exhibit booth C16), engineers from the Fraunhofer Institute for Nondestructive Testing IZFP will be...

All Focus news of the innovation-report >>>

Anzeige

Anzeige

Event News

World Conference On Regenerative Medicine 2015: Registration And Abstract Submission Now Open

25.03.2015 | Event News

University presidents from all over the world meet in Hamburg

19.03.2015 | Event News

10. CeBiTec Symposium zum Big Data-Problem

17.03.2015 | Event News

 
Latest News

Researchers discover how body's good fat tissue communicates with brain

30.03.2015 | Life Sciences

For drivers with telescopic lenses, driving experience and training affect road test results

30.03.2015 | Health and Medicine

Climate change does not cause extreme winters

30.03.2015 | Earth Sciences

VideoLinks
B2B-VideoLinks
More VideoLinks >>>