Communications of the ACM
Computer Simulations for Multiscale Systems Can Be Faster, Better, More Reliable
University of Oregon researcher Anthony J. Clark
Credit: University of Oregon
University of Oregon researchers have developed a method to reproduce the structure and thermodynamic qualities of large, multiscale systems at variable levels of molecular coarse-graining.
The researchers say the technique generates a mathematically driven predictive modeling of a real system, built on liquid-state theory, that takes advantage of powerful computing resources. Oregon professor Marina G. Guenza says the technique can allow for both structural and thermodynamic consistency and can correctly reproduce the pressure and compressibility of a system.
"Our theory now will provide the interaction potentials of coarse-grained molecules, which correctly predict both the structure and the thermodynamics of the sample," says Oregon researcher Anthony J. Clark.
Guenza says the improved method for the computational simulation will enable manufacturers to use software and input information for the materials they plan to mix to quickly determine the behavior of a finished product, according to Guenza. "Our goal is to bridge phenomena that happen at different scales at the molecular level," says Oregon researcher Jay McCarty.
From University of Oregon
View Full Article
Abstracts Copyright © 2012 Information Inc., Bethesda, Maryland, USA
No entries found