Nuclear quantum effects in water and aqueous systems: experiment, theory, and current challenges

Ceriotti, Michele, Fang, Wei, Kusalik, Peter G., McKenzie, Ross H., Michaelides, Angelos, Morales, Miguel A. and Markland, Thomas E. (2016) Nuclear quantum effects in water and aqueous systems: experiment, theory, and current challenges. Chemical Reviews, 116 13: 7529-7550. doi:10.1021/acs.chemrev.5b00674


Author Ceriotti, Michele
Fang, Wei
Kusalik, Peter G.
McKenzie, Ross H.
Michaelides, Angelos
Morales, Miguel A.
Markland, Thomas E.
Title Nuclear quantum effects in water and aqueous systems: experiment, theory, and current challenges
Journal name Chemical Reviews   Check publisher's open access policy
ISSN 1520-6890
0009-2665
Publication date 2016-07-13
Year available 2016
Sub-type Critical review of research, literature review, critical commentary
DOI 10.1021/acs.chemrev.5b00674
Open Access Status Not yet assessed
Volume 116
Issue 13
Start page 7529
End page 7550
Total pages 22
Place of publication Washington, DC, United States
Publisher American Chemical Society
Collection year 2017
Language eng
Abstract Nuclear quantum effects influence the structure and dynamics of hydrogen-bonded systems, such as water, which impacts their observed properties with widely varying magnitudes. This review highlights the recent significant developments in the experiment, theory, and simulation of nuclear quantum effects in water. Novel experimental techniques, such as deep inelastic neutron scattering, now provide a detailed view of the role of nuclear quantum effects in water's properties. These have been combined with theoretical developments such as the introduction of the principle of competing quantum effects that allows the subtle interplay of water's quantum effects and their manifestation in experimental observables to be explained. We discuss how this principle has recently been used to explain the apparent dichotomy in water's isotope effects, which can range from very large to almost nonexistent depending on the property and conditions. We then review the latest major developments in simulation algorithms and theory that have enabled the efficient inclusion of nuclear quantum effects in molecular simulations, permitting their combination with on-the-fly evaluation of the potential energy surface using electronic structure theory. Finally, we identify current challenges and future opportunities in this area of research.
Keyword Nuclear quantum effects
Hydrogen-bonded systems
Water
Simulation algorithms
Simulation theory
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Critical review of research, literature review, critical commentary
Collections: School of Mathematics and Physics
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