Sodium dopants in helium clusters: Structure, equilibrium and submersion kinetics

Alkali impurities bind to helium nanodroplets very differently depending on their size and charge state, large neutral or charged dopants being wetted by the droplet whereas small neutral impurities prefer to reside aside. Using various computational modeling tools such as quantum Monte Carlo and pa...

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1. Verfasser:	Calvo, F
Format:	Tagungsbericht
Sprache:	eng
Schlagworte:	CHARGE STATES CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS Clusters Computer simulation COMPUTERIZED SIMULATION Dopants DOPED MATERIALS DROPLETS EQUILIBRIUM HELIUM IMPURITIES Ionization KINETICS MANY-BODY PROBLEM MATERIALS SCIENCE Molecular dynamics MOLECULAR DYNAMICS METHOD MONTE CARLO METHOD Organic chemistry PATH INTEGRALS PHYSICAL CHEMISTRY POLARIZATION SODIUM Software
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creator	Calvo, F
description	Alkali impurities bind to helium nanodroplets very differently depending on their size and charge state, large neutral or charged dopants being wetted by the droplet whereas small neutral impurities prefer to reside aside. Using various computational modeling tools such as quantum Monte Carlo and path-integral molecular dynamics simulations, we have revisited some aspects of the physical chemistry of helium droplets interacting with sodium impurities, including the onset of snowball formation in presence of many-body polarization forces, the transition from non-wetted to wetted behavior in larger sodium clusters, and the kinetics of submersion of small dopants after sudden ionization.
doi_str_mv	10.1063/1.4938785
format	Conference Proceeding
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Using various computational modeling tools such as quantum Monte Carlo and path-integral molecular dynamics simulations, we have revisited some aspects of the physical chemistry of helium droplets interacting with sodium impurities, including the onset of snowball formation in presence of many-body polarization forces, the transition from non-wetted to wetted behavior in larger sodium clusters, and the kinetics of submersion of small dopants after sudden ionization.</description><identifier>ISSN: 0094-243X</identifier><identifier>EISSN: 1551-7616</identifier><identifier>DOI: 10.1063/1.4938785</identifier><language>eng</language><publisher>Melville: American Institute of Physics</publisher><subject>CHARGE STATES ; CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS ; Clusters ; Computer simulation ; COMPUTERIZED SIMULATION ; Dopants ; DOPED MATERIALS ; DROPLETS ; EQUILIBRIUM ; HELIUM ; IMPURITIES ; Ionization ; KINETICS ; MANY-BODY PROBLEM ; MATERIALS SCIENCE ; Molecular dynamics ; MOLECULAR DYNAMICS METHOD ; MONTE CARLO METHOD ; Organic chemistry ; PATH INTEGRALS ; PHYSICAL CHEMISTRY ; POLARIZATION ; SODIUM ; Software</subject><ispartof>AIP conference proceedings, 2015, Vol.1702 (1)</ispartof><rights>2015 AIP Publishing LLC.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>230,309,310,314,777,781,786,787,882,23911,23912,25121,27905,27906</link.rule.ids><backlink>$$Uhttps://www.osti.gov/biblio/22499118$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Calvo, F</creatorcontrib><title>Sodium dopants in helium clusters: Structure, equilibrium and submersion kinetics</title><title>AIP conference proceedings</title><description>Alkali impurities bind to helium nanodroplets very differently depending on their size and charge state, large neutral or charged dopants being wetted by the droplet whereas small neutral impurities prefer to reside aside. 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Using various computational modeling tools such as quantum Monte Carlo and path-integral molecular dynamics simulations, we have revisited some aspects of the physical chemistry of helium droplets interacting with sodium impurities, including the onset of snowball formation in presence of many-body polarization forces, the transition from non-wetted to wetted behavior in larger sodium clusters, and the kinetics of submersion of small dopants after sudden ionization.</abstract><cop>Melville</cop><pub>American Institute of Physics</pub><doi>10.1063/1.4938785</doi></addata></record>
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subjects	CHARGE STATES CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS Clusters Computer simulation COMPUTERIZED SIMULATION Dopants DOPED MATERIALS DROPLETS EQUILIBRIUM HELIUM IMPURITIES Ionization KINETICS MANY-BODY PROBLEM MATERIALS SCIENCE Molecular dynamics MOLECULAR DYNAMICS METHOD MONTE CARLO METHOD Organic chemistry PATH INTEGRALS PHYSICAL CHEMISTRY POLARIZATION SODIUM Software
title	Sodium dopants in helium clusters: Structure, equilibrium and submersion kinetics
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