Direct measurements of quantum kinetic energy tensor in stable and metastable water near the triple point: an experimental benchmark

Abstract

This study presents the first direct and quantitative measurements of the nuclear momentum distribution anisotropy and the quantum kinetic energy tensor in stable and metastable (supercooled) water near its triple point using Deep Inelastic Neutron Scattering (DINS). From the experimental spectra accurate lineshapes of the hydrogen momentum distributions are derived using an anisotropic Gaussian and a model independent framework. The experimental results, benchmarked with those obtained for the solid phase, provide the state of the art directional values of the hydrogen mean kinetic energy in metastable water. The determinations of the direction kinetic energies in the supercooled phase, benchmarked with ice at the same temperature, provide accurate and quantitative measurements of these dynamical observables in metastable and stable phases, {i.e.} key insight in the physical mechanisms of the hydrogen quantum state in both disordered and polycrystalline systems. The remarkable findings of this study establish novel insight to further expand the capacity and accuracy of DINS investigations of the nuclear quantum effects in water and represent reference experimental values for theoretical investigations.