Large Scale Monte Carlo Simulations of Cluster Nucleation Using Quantum Mechanical Potentials

Event Sponsor: 
CELS Computational Science Seminar
Start Date: 
Dec 11 2008 (All day)
Building/Room: 
Building 200, Conference Room J183
Location: 
Argonne National Laboratory
Speaker(s): 
Theresa Windus
Speaker(s) Title: 
Professor of Chemistry, Iowa State University
Host: 
Ray Bair

This talk will discuss the background, methodology, and parallelization of the Dynamical Nucleation Theory Monte Carlo method for examining the chemistry and properties of aerosols. Challenges and advantages of using quantum mechanical potentials instead of classical potentials will be discussed in the context of small molecular clusters. Details of the parallel algorithm will discussed with an eye toward improvements needed for the petascale. Reuse of the data is imperative since millions of configurations are computed to calculate the evaporation rates. Properties and a new Temperature Scaling (Tes) method will be discussed.

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