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Nuclear quantum effects in water reorientation and hydrogen-bond dynamics.

Abstract:

We combine classical and ring polymer molecular dynamics simulations with the molecular jump model to provide a molecular description of the nuclear quantum effects (NQEs) on water reorientation and hydrogen-bond dynamics in liquid H2O and D2O. We show that while the net NQE is negligible in D2O, it leads to a ∼13% acceleration in H2O dynamics compared to a classical description. Large angular jumps-exchanging hydrogen-bond partners-are the dominant reorientation pathway (just as in a classic...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1021/acs.jpclett.7b00979

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Institution:
University of Oxford
Oxford college:
St Edmund Hall
Role:
Author
French National Center for Scientific Research More from this funder
Royal Society More from this funder
Publisher:
American Chemical Society Publisher's website
Journal:
Journal of Physical Chemistry Letters Journal website
Volume:
8
Issue:
12
Pages:
2602–2607
Publication date:
2017-05-22
Acceptance date:
2017-05-22
DOI:
EISSN:
1948-7185
Source identifiers:
698050
Language:
English
Keywords:
Pubs id:
pubs:698050
UUID:
uuid:8841b6bc-f94d-4a54-9a60-1afe8b2cefdb
Local pid:
pubs:698050
Deposit date:
2017-06-09

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