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Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges

Journal Article · · Chemical Reviews
 [1];  [2];  [3];  [4];  [2];  [5];  [6]
  1. Ecole Polytechnique Federale Lausanne (Switzlerland)
  2. Univ. College London, Bloomsbury (United Kingdom)
  3. Univ. of Calgary, AB (Canada)
  4. Univ. of Queensland, Brisbane (Australia)
  5. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  6. Stanford Univ., Stanford, CA (United States)
+ Show Author Affiliations
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 competing quantum effects principle 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 the area.
Research Organization:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Stanford Univ., Stanford, CA (United States)
Sponsoring Organization:
USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division
Grant/Contract Number:
AC05-00OR22725; AC52-07NA27344; SC0014437
OSTI ID:
1329776
Alternate ID(s):
OSTI ID: 1526758
OSTI ID: 1367996
Report Number(s):
LLNL-JRNL--677797
Journal Information:
Chemical Reviews, Journal Name: Chemical Reviews Journal Issue: 13 Vol. 116; ISSN 0009-2665
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

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Ring-polymer instanton theory journal April 2018
The quantum nature of hydrogen journal January 2019
Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies journal August 2018
Contribution of the density-functional-based tight-binding scheme to the description of water clusters: methods, applications and extension to bulk systems journal December 2018
Recent advances in inelastic electron tunneling spectroscopy journal May 2017
Rapid freezing of water under dynamic compression journal May 2018
Characterizing key features in the formation of ice and gas hydrate systems
  • Liang, Shuai; Hall, Kyle Wm.; Laaksonen, Aatto
  • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 377, Issue 2146 https://doi.org/10.1098/rsta.2018.0167
journal April 2019
Unraveling anomalous isotope effect on hydrogen diffusivities in fcc metals from first principles including nuclear quantum effects journal July 2019
Exact Factorization-Based Density Functional Theory of Electrons and Nuclei journal November 2016
Temperature-Independent Nuclear Quantum Effects on the Structure of Water journal August 2017
Lattice Thermal Conductivity of Polyethylene Molecular Crystals from First-Principles Including Nuclear Quantum Effects journal October 2017
Electron-Hole Theory of the Effect of Quantum Nuclei on the X-Ray Absorption Spectra of Liquid Water journal September 2018
Polyelectrolytes induce water-water correlations that result in dramatic viscosity changes and nuclear quantum effects journal December 2019
Maxima in the thermodynamic response and correlation functions of deeply supercooled water journal December 2017
Approximating Matsubara dynamics using the planetary model: Tests on liquid water and ice. text January 2018
Mean-field Matsubara dynamics: analysis of path-integral curvature effects in rovibrational spectra text January 2018
Ice is born in low-mobility regions of supercooled liquid water. journalarticle January 2019
Hydrogen Bonds and Life in the Universe journal January 2018
Perspective: Ring-polymer instanton theory text January 2018
Ring-polymer instanton theory text January 2018
Nonadiabatic quantum transition-state theory in the golden-rule limit. I. Theory and application to model systems text January 2019
Quantum tunnelling pathways of the water pentamer text January 2020
High Order Path Integrals Made Easy text January 2016
Exact factorization-based density functional theory of electrons and nuclei text January 2016
Mass Density Fluctuations in Quantum and Classical descriptions of Liquid Water text January 2017
Coupled Electron-Ion Monte Carlo simulation of hydrogen molecular crystals text January 2017
Quantum effects on dislocation motion from Ring-Polymer Molecular Dynamics text January 2017
Critical role of quantum dynamical effects in the Raman spectroscopy of liquid water text January 2017
Using a monomer potential energy surface to perform approximate path integral molecular dynamics simulation of ab-initio water with near-zero added cost text January 2018
Mean-field Matsubara dynamics: Analysis of path-integral curvature effects in rovibrational spectra text January 2018
Nuclear Quantum Effects on the Vibrational Dynamics of Liquid Water text January 2018
Electron-hole theory of the effect of quantum nuclei on the x-ray absorption spectra of liquid water text January 2018
Nonadiabatic quantum transition-state theory in the golden-rule limit. I. Theory and application to model systems text January 2018
The quantum nature of hydrogen preprint January 2018
Isotope Effects in Liquid Water via Deep Potential Molecular Dynamics text January 2019
Mass density fluctuations in quantum and classical descriptions of liquid water text January 2017
Atmospheric particulate matter characterization by Fourier transform infrared spectroscopy: a review of statistical calibration strategies for carbonaceous aerosol quantification in US measurement networks journal January 2019
Atmospheric particulate matter characterization by Fourier Transform Infrared spectroscopy: a review of statistical calibration strategies for carbonaceous aerosol quantification in US measurement networks posted_content July 2018
Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob's Ladder text January 2020
Critical role of quantum dynamical effects in the Raman spectroscopy of liquid water text January 2018
Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies text January 2018

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
74 ATOMIC AND MOLECULAR PHYSICS
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
Quantum mechanics
aqueous systems
water