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CCS Seminar - ACES Presentation
Michael Bellucci (ACES Trainee)
Boston University - Department of Earth Sciences
Friday - November 14, 2008
12:00 noon
Physics Research Building - Room 595

3 Cummington Street


"Temperature Accelerated Molecular Dynamics of Vacancy Diffusion in One-Dimensional Lattices"

The dynamics of molecular systems is typically characterized by a wide range of time scales, complicating their study via computer simulations. Of particular difficulty are situations which involve rare reactive events such as conformation changes of macromolecules, vacancy diffusion in crystal lattices, nucleation events during first-order phase transitions, or chemical reactions. The occurrence of these rare events is related to the presence of dynamical bottlenecks of energetic and/or entropic origin which effectively partition the configuration space of the system into metastable basins. The system spends most of its time fluctuating within these long-lived metastable states and only rarely makes transitions between them. These rare events then determine the long-time evolution of the system. During my time in Rome, I utilized a method called Temperature Accelerated Molecular Dynamics (TAMD) that is capable of circumventing these problems. I will present my work that implemented TAMD to study the simple toy problem of vacancy diffusion in a one dimensional lattice


 

 


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