Temperature dependence of the zero point kinetic energy in ice and water above room temperature

Senesi, R.; Romanelli, Giovanni; Adams, Mark A.

doi:10.1016/j.chemphys.2013.09.010

Cited by 36 publications

(38 citation statements)

References 53 publications

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“…These algorithmic advances have allowed simulations of liquid water with NQEs to be performed where the molecular interactions are computed using on-the-fly electronic structure calculations (5,(17)(18)(19)(20)(21)(22) and on potential energy surfaces fit to high-level ab initio calculations (23)(24)(25)(26)(27). In addition, experimental techniques such as deep inelastic neutron scattering (DINS) are now able to probe the proton and oxygen momentum distributions and quantum kinetic energies, providing intriguing new observations of these quantum properties of the nuclei at thermodynamic conditions ranging from supercooled to supercritical water, and environments ranging from the bulk to hydrophobic confinement (26,(28)(29)(30)(31)(32)(33)(34)(35)(36)(37)(38)(39)(40)(41)(42).…”

Section: Introductionmentioning

confidence: 99%

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

et al. 2016

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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 2 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.3

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Section: Introductionmentioning

confidence: 99%

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

et al. 2016

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“…Temperature dependence of the proton E K for the stable liquid and SCW (red circles with error bars, taken from Refs [151,153,154]…”

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confidence: 99%

Electron-volt neutron spectroscopy: beyond fundamental systems

Andreani

Krzystyniak

Romanelli

et al. 2017

Advances in Physics

141

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This work provides an up-to-date account of the use of electron-volt neutron spectroscopy in materials research. This is a growing area of neutron science, capitalising upon the unique insights provided by epithermal neutrons on the behaviour and properties of an increasing number of complex materials. As such, the present work builds upon the aims and scope of a previous contribution to this journal back in 2005, whose primary focus was on a detailed description of the theoretical foundations of the technique and their application to fundamental systems [see Andreani et al., Adv. Phys. 54 (2005) p.377] A lot has happened since then, and this review intends to capture such progress in the field. With both expert and novice in mind, we start by presenting the general principles underpinning the technique and discuss recent conceptual and methodological developments. We emphasise the increasing use of the technique as a non-invasive spectroscopic probe with intrinsic mass selectivity, as well as the concurrent use of neutron diffraction and first-principles computational materials modelling to guide and interpret experiments. To illustrate the state of the art, we discuss in detail a number of recent exemplars, chosen to highlight the use of electron-volt neutron spectroscopy across physics, chemistry, biology, and materials science. These include: hydrides and proton conductors for energy applications; protons, deuterons, and oxygen atoms in bulk water; aqueous protons confined in nanoporous silicas, carbon nanotubes, and graphene-related materials; hydrated water in proteins and DNA; and the uptake of molecular hydrogen by soft nanostructured media, promising materials for energy-storage applications. For the primary benefit of the novice, this last case study is presented in a pedagogical and question-driven fashion, in the hope that it will stimulate further work into uncharted territory by newcomers to the field. All along, we emphasise the increasing (and much-needed) synergy between experiments using electron-volt neutrons and contemporary condensed matter theory and materials modelling to compute and ultimately understand neutron-scattering observables, as well as their relation to materials properties not amenable to scrutiny using other experimental probes

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“…6,47 The anisotropic profile in Fig. 4 is transformed into simulated experimental data by adding typical experimental error bars from VESUVIO measurements, 4,48 and numerically generated random noise. The simulated data are reported in Figs.…”

Section: Line Shape Analysis With Optimized Setupmentioning

confidence: 99%

Optimization of detection strategies for epithermal neutron spectroscopy using photon-sensitive detectors

Ulpiani

Romanelli

Onorati

et al. 2019

Review of Scientific Instruments

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In this work, we discuss an improved detection procedure for the photon-sensitive yttrium-aluminum-perovskite detectors installed on the VESUVIO spectrometer at the ISIS pulsed neutron and muon source. By decreasing the low-level energy threshold of detected photons, we observe an increased count rate up to a factor ∼3, and a decrease of relative error bars and noise of ∼40% and 35%, respectively, for deep inelastic neutron scattering measurements. In addition, we demonstrate how the reported optimization may increase the accuracy in the line shape analysis of neutron Compton profiles, as well as in the application of the mean-force approach to detect the anisotropy and anharmonicity in the single-particle local potential. We envisage that such an upgrade of the detection procedure would have a substantial impact on the VESUVIO scientific programme based on deep inelastic neutron scattering investigations.

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Temperature dependence of the zero point kinetic energy in ice and water above room temperature

Cited by 36 publications

References 53 publications

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

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

Electron-volt neutron spectroscopy: beyond fundamental systems

Optimization of detection strategies for epithermal neutron spectroscopy using photon-sensitive detectors

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