Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges
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.
- Authors:
-
- Ecole Polytechnique Federale Lausanne (Switzlerland)
- Univ. College London, Bloomsbury (United Kingdom)
- Univ. of Calgary, AB (Canada)
- Univ. of Queensland, Brisbane (Australia)
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Stanford Univ., Stanford, CA (United States)
- Publication Date:
- Research Org.:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States); Stanford Univ., CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division
- OSTI Identifier:
- 1329776
- Alternate Identifier(s):
- OSTI ID: 1367996; OSTI ID: 1526758
- Report Number(s):
- LLNL-JRNL-677797
Journal ID: ISSN 0009-2665
- Grant/Contract Number:
- AC05-00OR22725; AC52-07NA27344; SC0014437
- Resource Type:
- Journal Article: Accepted Manuscript
- Journal Name:
- Chemical Reviews
- Additional Journal Information:
- Journal Volume: 116; Journal Issue: 13; Journal ID: ISSN 0009-2665
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 74 ATOMIC AND MOLECULAR PHYSICS; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Quantum mechanics, aqueous systems, water
Citation Formats
Ceriotti, Michele, Fang, Wei, Kusalik, Peter G., Mckenzie, Ross H., Michaelides, Angelos, Morales, Miguel A., and Markland, Thomas E. Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges. United States: N. p., 2016.
Web. doi:10.1021/acs.chemrev.5b00674.
Ceriotti, Michele, Fang, Wei, Kusalik, Peter G., Mckenzie, Ross H., Michaelides, Angelos, Morales, Miguel A., & Markland, Thomas E. Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges. United States. https://doi.org/10.1021/acs.chemrev.5b00674
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". United States. https://doi.org/10.1021/acs.chemrev.5b00674. https://www.osti.gov/servlets/purl/1329776.
@article{osti_1329776,
title = {Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges},
author = {Ceriotti, Michele and Fang, Wei and Kusalik, Peter G. and Mckenzie, Ross H. and Michaelides, Angelos and Morales, Miguel A. and Markland, Thomas E.},
abstractNote = {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.},
doi = {10.1021/acs.chemrev.5b00674},
url = {https://www.osti.gov/biblio/1329776},
journal = {Chemical Reviews},
issn = {0009-2665},
number = 13,
volume = 116,
place = {United States},
year = {Wed Apr 06 00:00:00 EDT 2016},
month = {Wed Apr 06 00:00:00 EDT 2016}
}
Web of Science
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