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• W2426876746 endingPage "18879" @default.
• W2426876746 startingPage "18868" @default.
• W2426876746 abstract "In this work, we conduct ab initio molecular dynamics simulations on the localization dynamics of an excess electron (EE) in acetamide/Ca(2+) aqueous solutions with three different interaction modes of Ca(2+) with acetamide: tight contact, solvent-shared state, and separated interaction. The simulated results reveal that an EE could exhibit two different localization behaviors in these acetamide/Ca(2+) aqueous solutions depending on different amideCa(2+) interactions featuring different contact distances. For the tight contact and solvent-shared state of amideCa(2+) solutions, vertically injected diffuse EEs follow different mechanisms with different dynamics, forming a cavity-shaped hydrated electron or a hydrated amide anion, respectively. Meanwhile, for the separated state, only one localization pattern of a vertically injected diffuse EE towards the formation of hydrated amide anion is observed. The hindrance of hydrated Ca(2+) and the attraction of the hydrated amide group originating from its polarity and low energy π* orbital are the main driving forces. Additionally, different EE localization modes have different effects on the interaction between the amide group and Ca(2+) in turn. This work provides an important basis for further understanding the mechanisms and dynamics of localizations/transfers of radiation-produced EEs and associated EE-induced lesions and damage to biological species in real biological environments or other aqueous solutions." @default.
• W2426876746 created "2016-06-24" @default.
• W2426876746 creator A5039508486 @default.
• W2426876746 creator A5074118482 @default.
• W2426876746 date "2016-01-01" @default.
• W2426876746 modified "2023-10-15" @default.
• W2426876746 title "Bifurcate localization modes of excess electron in aqueous Ca²⁺⋯amide solution revealed by ab initio molecular dynamics simulation: towards hydrated electron versus hydrated amide anion" @default.
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• W2426876746 doi "https://doi.org/10.1039/c6cp03552c" @default.
• W2426876746 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/27351489" @default.
• W2426876746 hasPublicationYear "2016" @default.
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