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Computer simulations for multiscale systems can be faster, better, more reliable
Date:9/20/2012

EUGENE, Ore. -- (Sept. 20, 2012) -- University of Oregon scientists have found a way to correctly reproduce not only the structure but also important thermodynamic quantities such as pressure and compressibility of a large, multiscale system at variable levels of molecular coarse-graining.

The method is a mathematically driven predictive modeling of a real system, built on liquid state theory, and utilizing powerful computing resources. The team's theory appears in the Sept. 21 issue of the journal Physical Review Letters.

Understanding multiscale systems is of vital importance in biology and material engineering. Because physical properties of multiscale systems develop on an extended range of times and lengths -- with changes involving many orders of magnitude -- computer simulations at the atomic resolution can exceed even the most advanced computational capabilities.

In recent years theoretical coarse-graining methods have gained attention in the scientific community because they provide an efficient alternative to traditional simulations, which represent explicitly every atom of the molecular system. In course graining, atomistic-level information is removed to make computations at long time- and large length-scales possible. The key issue is how to develop reliable and controllable coarse-graining procedures. Most coarse-graining methods correctly predict the structure of a liquid, but they fall short in predicting thermodynamic properties such as pressure or compressibility.

The new theory has the capability to ensure both structural and thermodynamic consistency, said Marina G. Guenza, professor of theoretical physical chemistry and project leader.

Last year, in the journal Physical Review E, Guenza and doctoral student Ivan Lyubimov, a co-author of the new paper, documented a procedure to reconstruct the realistic dynamics of multiscale systems from the motion measured in dynamic simulations of coarse
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Contact: Jim Barlow
jebarlow@uoregon.edu
541-346-3481
University of Oregon
Source:Eurekalert

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