Water as a solute: competitive shell formation in (He,Ne) mixed microdroplets

Abstract

Quantum Monte Carlo (QMC) stochastic calculations are carried out for a series of mixed rare gas clusters containing He and Ne which further include one H₂O molecule as a single dopant. The ab initio potentials employed in the calculations, and the structural details provided by the QMC results, clearly reveal that the differences in the interaction forces which exist between the two solvent adatoms and the molecular solute are causing strongly competing environments that generate preferential shell structuring when surrounding the water molecule. The different behaviour of the two solvents, and the energetics of mixing, are analyzed in detail for small aggregates and for larger mixtures, revealing structural effects which originate from the different networking between solvent adatoms.