Surface Impact Simulations of Helium Nanodroplets
Abstract
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.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jun 30, 2015
- Accession Number
- ADA622739
Entities
People
- Robert J. Hinde
Organizations
- University of Tennessee system