Improved computer simulations enable better calculation of interfacial tension

Source:Xinhua Published: 2014-5-21 9:45:06

Researchers from Johannes Gutenberg University Mainz (JGU) said Tuesday they identify novel mechanisms of logarithmic finite-size corrections relevant to the determination of interfacial tension.

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, said JGU.

JGU said it is of particular importance to develop computer simulation techniques for the interfacial tension, as it 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 and it is difficult to measure experimentally.

Therefore, researchers 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 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 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.

Meanwhile, 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, said JGU.

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