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 NASA's ICESat-2 equipped with unique 3-D manufactured part
03.02.2016 | NASA/Goddard Space Flight Center

nachricht Energy-saving minicomputers for the ‘Internet of Things’
29.01.2016 | Helmholtz-Zentrum Dresden-Rossendorf

All articles from Information Technology >>>

The most recent press releases about innovation >>>

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

Im Focus: New study: How stable is the West Antarctic Ice Sheet?

Exceeding critical temperature limits in the Southern Ocean may cause the collapse of ice sheets and a sharp rise in sea levels

A future warming of the Southern Ocean caused by rising greenhouse gas concentrations in the atmosphere may severely disrupt the stability of the West...

Im Focus: Superconductivity: footballs with no resistance

Indications of light-induced lossless electricity transmission in fullerenes contribute to the search for superconducting materials for practical applications.

Superconductors have long been confined to niche applications, due to the fact that the highest temperature at which even the best of these materials becomes...

Im Focus: Wbp2 is a novel deafness gene

Researchers at King’s College London and the Wellcome Trust Sanger Institute in the United Kingdom have for the first time demonstrated a direct link between the Wbp2 gene and progressive hearing loss. The scientists report that the loss of Wbp2 expression leads to progressive high-frequency hearing loss in mouse as well as in two clinical cases of children with deafness with no other obvious features. The results are published in EMBO Molecular Medicine.

The scientists have shown that hearing impairment is linked to hormonal signalling rather than to hair cell degeneration. Wbp2 is known as a transcriptional...

Im Focus: From allergens to anodes: Pollen derived battery electrodes

Pollens, the bane of allergy sufferers, could represent a boon for battery makers: Recent research has suggested their potential use as anodes in lithium-ion batteries.

"Our findings have demonstrated that renewable pollens could produce carbon architectures for anode applications in energy storage devices," said Vilas Pol, an...

Im Focus: Automated driving: Steering without limits

OmniSteer project to increase automobiles’ urban maneuverability begins with a € 3.4 million budget

Automobiles increase the mobility of their users. However, their maneuverability is pushed to the limit by cramped inner city conditions. Those who need to...

All Focus news of the innovation-report >>>

Anzeige

Anzeige

Event News

AKL’16: Experience Laser Technology Live in Europe´s Largest Laser Application Center!

02.02.2016 | Event News

From intelligent knee braces to anti-theft backpacks

26.01.2016 | Event News

DATE 2016 Highlighting Automotive and Secure Systems

26.01.2016 | Event News

 
Latest News

Body temperature triggers newly developed polymer to change shape

09.02.2016 | Materials Sciences

Using renewable energy in heating networks more efficiently

09.02.2016 | Power and Electrical Engineering

New study: How stable is the West Antarctic Ice Sheet?

09.02.2016 | Studies and Analyses

VideoLinks
B2B-VideoLinks
More VideoLinks >>>