Ceriotti, M;
Fang, W;
Kusalik, PG;
McKenzie, RH;
Michaelides, A;
Morales, MA;
Markland, TE;
(2016)
Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges.
Chemical Reviews
, 116
(13)
pp. 7529-7550.
10.1021/acs.chemrev.5b00674.
Preview |
Text
Fang_1478288_accepted.pdf - Accepted Version Download (1MB) | Preview |
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.
| Type: | Article |
|---|---|
| Title: | Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1021/acs.chemrev.5b00674 |
| Publisher version: | http://dx.doi.org/10.1021/acs.chemrev.5b00674 |
| Language: | English |
| Additional information: | Copyright © 2016 American Chemical Society. This document is the Accepted Manuscript version of a Published Work that appeared in final form in Chemical Reviews, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see: http://dx.doi.org/10.1021/acs.chemrev.5b00674. Access may initially be restricted by the publisher. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery.ucl.ac.uk/id/eprint/1478288 |
Archive Staff Only
 |
View Item |
