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Nuclear quantum effects in water exchange around lithium and fluoride ions

Abstract:

We employ classical and ring polymer molecular dynamics simulations to study the effect of nuclear quantum fluctuations on the structure and the water exchange dynamics of aqueous solutions of lithium and fluoride ions. While we obtain reasonably good agreement with experimental data for solutions of lithium by augmenting the Coulombic interactions between the ion and the water molecules with a standard Lennard-Jones ion-oxygen potential, the same is not true for solutions of fluoride, for wh...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1063/1.4907554

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More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
More by this author
Institution:
University of Oxford
Division:
MPLS Division
Department:
Department of Chemistry
Sub department:
Physical & Theoretical Chem
Oxford college:
St Edmund Hall
Role:
Author
ORCID:
0000-0002-7111-0763
Publisher:
AIP Publishing Publisher's website
Journal:
Journal of Chemical Physics Journal website
Volume:
142
Issue:
6
Pages:
1-12
Publication date:
2015-02-10
Acceptance date:
2015-01-25
DOI:
EISSN:
1089-7690
ISSN:
0021-9606
Pmid:
25681925
Source identifiers:
505635
Language:
English
Keywords:
Pubs id:
pubs:505635
UUID:
uuid:cfcbdab0-e03a-4051-a287-2d696dc809c3
Local pid:
pubs:505635
Deposit date:
2018-04-12

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