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Submersion Kinetics of Ionized Impurities into Helium Droplets by Ring-Polymer Molecular Dynamics Simulations

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Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 23))

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Abstract

Alkali dopants interact with helium droplets very differently depending on their size and ionization state, leading to non-wetting behavior for small neutral impurities or to more homogeneous embedding in the case of ionized or large neutral systems. In the present contribution we examine by means of atomistic computer modeling the equilibrium state and out-of-equilibrium submersion kinetics of sodium atoms and dimers in helium clusters containing between 55 and 560 atoms in the normal fluid state, after ionization typically produced by appropriate laser excitation. Our modeling relies on the path-integral molecular dynamics framework, using simple but realistic pair potentials to describe all interactions. Ring-polymer molecular dynamics trajectories shed light onto the various stages of the submersion process, namely initial shell formation around the impurity followed by the slower sinking of this ‘snowball’ to the droplet center and accompanied by the evaporation of several helium atoms in the process. Characteristic times are evaluated as a function of impurity and cluster sizes.

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Authors and Affiliations

  1. University of Grenoble-Alpes and CNRS, LIPHy, Grenoble, France

    F. Calvo

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  1. F. Calvo
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Correspondence to F. Calvo .

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Editors and Affiliations

  1. Department of Chemistry, University of Leuven, Leuven, Belgium

    Minh Tho Nguyen

  2. Department of chemistry and physics, McNeese State University, Lake Charles, Louisiana, USA

    Boggavarapu Kiran

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Calvo, F. (2017). Submersion Kinetics of Ionized Impurities into Helium Droplets by Ring-Polymer Molecular Dynamics Simulations. In: Nguyen, M., Kiran, B. (eds) Clusters. Challenges and Advances in Computational Chemistry and Physics, vol 23. Springer, Cham. https://doi.org/10.1007/978-3-319-48918-6_4

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