Argonne Research Team Develops New Validation Method

New protocol will provide more confidence in computer simulations

A team of scientists at Argonne National Laboratory, University of Chicago, and University of California Davis have developed a protocol for validating computer simulations. Validation protocols are important for ensuring that a simulation succeeds in modeling the real world. In this case, the simulation focused on modeling the atomic structure of the interface between a solid and liquid water.

According to Argonne’s Paul Fenter, “To date, most validation protocols have been designed for bulk materials, ignoring interfaces. We felt that the atomic-scale structure of surfaces and interfaces in realistic environments would present a particularly sensitive, and therefore challenging, validation approach.”

The methodology could one day give researchers more confidence in simulations of chemical interactions as well as green energy technologies and other phemonena.