Electronic Excitation Dynamics in Liquid Water under Proton Irradiation

Kyle G. Reeves, Yosuke Kanai

Research output: Research - peer-reviewArticle

  • 2 Citations

Abstract

Molecular behaviour of liquid water under proton irradiation is of great importance to a number of technological and medical applications. The highly energetic proton generates a time-varying field that is highly localized and heterogeneous at the molecular scale, and massive electronic excitations are produced as a result of the field-matter interaction. Using first-principles quantum dynamics simulations, we reveal details of how electrons are dynamically excited through non-equilibrium energy transfer from highly energetic protons in liquid water on the atto/femto-second time scale. Water molecules along the path of the energetic proton undergo ionization at individual molecular level, and the excitation primarily derives from lone pair electrons on the oxygen atom of water molecules. A reduced charge state on the energetic proton in the condensed phase of water results in the strongly suppressed electronic response when compared to water molecules in the gas phase. These molecular-level findings provide important insights into understanding the water radiolysis process under proton irradiation.

LanguageEnglish (US)
Article number40379
JournalScientific Reports
Volume7
DOIs
StatePublished - Jan 13 2017

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proton irradiation
liquids
electronics
water
excitation
protons
molecules
electrons
radiolysis
oxygen atoms
energy transfer
vapor phases
ionization
simulation
interactions

ASJC Scopus subject areas

  • General

Cite this

Electronic Excitation Dynamics in Liquid Water under Proton Irradiation. / Reeves, Kyle G.; Kanai, Yosuke.

In: Scientific Reports, Vol. 7, 40379, 13.01.2017.

Research output: Research - peer-reviewArticle

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