Surface Impact Simulations of Helium Nanodroplets
Technical paper 9 Sep 2011-8 Dec 2013
TENNESSEE UNIV KNOXVILLE DEPT OF CHEMISTRY
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We summarize here progress made on a two-pronged program of research, supported by AFRL, that uses theoretical and computational methods to investigate both 1 the formation of small metal atom aggregates inside the nanodroplets and 2 the desolvation and isolation of these aggregates through gentle surface impacts, or soft landings. The first effort developed a highly parallel code suite, QDROP, that simulates the structure of neat and atom-doped He droplets using variational path integral VPI quantum Monte Carlo methods. We have used QDROP to study He droplets with as many as N 1000 atoms of aluminum and magnesium doped systems. The second effort developed a framework for modeling droplet-surface impacts using a dressed classical dynamics code for simulating the real-time dynamics. These simulations are a modified version of zero-point averaged dynamics, which captures atomic delocalization of the helium atoms characteristic of the quantum solvent, but allow the single-particle wavefunctions to vary throughout the simulation, thereby allowing the densities to redistribute to their local environment.
- Inorganic Chemistry