2014/02/11 by Jeffrey M. McMahon, McMahon, Jeffrey M., Miguel A. Morales +5
Physics and Astronomy · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Quantum Electrodynamics and Casimir Effect #Quantum, superfluid, helium dynamics #Spectroscopy and Quantum Chemical Studies #cond-mat.mtrl-sci #physics.chem-ph
paper · pdf · doi:10.48550/arxiv.1402.2697
arxiv created 2014/02/11 · openalex publication_date 2014/02/11 · arxiv updated 2014/02/13 · openalex created_date 2022/08/31 · openalex updated_date 2026/07/28
Path-integral molecular dynamics simulations based on density functional theory employing exchange-correlation density functionals capable of treating nonlocal van der Waals (vdW) interactions self-consistently provide a remarkably accurate description of ambient water. Moreover, they suggest that water's structure may be impacted by a combined influence between nuclear quantum effects and vdW interactions. The latter strongly favor the formation of a high-density liquid, whereas the inclusion of the former mitigates this by decreasing the mean hydrogen-bond (H-bond) distance. Examining the structure of water reveals that while the major fraction of molecules do in fact exhibit the traditional picture of near-tetrahedral coordination, the liquid considerably softer than previously simulations have suggested, including a much lower proportion of molecules double-donating H-bonds as well as a much larger distribution of their angles.