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

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

Computer simulation study of a highly polar fluid under the influence of static electric fields

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The distribution of fluctuations of the total dipole moment in polar liquids

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On the computer simulation of highly polar fluids using large systems

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Determination of the transient polarization response of a dipolar fluid

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A comparison between computer simulation and theoretical results for fluids of dipolar soft spheres

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Computer simulation results for the dielectric properties of highly polar fluid

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A mean-field approach for the determination of the polarizabilities for the water molecule in liquid state

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Theoretical results for dielectric and structural properties of aqueous electrolytes. The influence of ion size and charge

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