Computer simulations play an essential role in the study of complex fluids – liquids that contain particles of different sizes. Such liquids have numerous applications, which depend on a fundamental understanding of their behavior. But the two main techniques for the atomistic simulation of liquids – the molecular dynamics technique and the Monte Carlo method – have limitations that greatly reduce their effectiveness.
As reported in the Jan. 23 issue of the journal Physical Review Letters, researchers at the University of Illinois at Urbana-Champaign have developed a geometric cluster algorithm that makes possible the fast and accurate simulation of complex fluids.
"The main advantage of the molecular dynamics method – its ability to provide information about dynamical processes – is also its main limitation," said Erik Luijten, a professor of materials science and engineering at Illinois. "Many complex fluids contain particles of widely different sizes, which move at vastly different time scales. A simulation that faithfully captures the motions of the faster as well as the slower particles would be impractically slow."
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