--- res: bibo_abstract: - One of the most prominent consequences of the quantum nature of light atomic nuclei is that their kinetic energy does not follow a Maxwell–Boltzmann distribution. Deep inelastic neutron scattering (DINS) experiments can measure this effect. Thus, the nuclear quantum kinetic energy can be probed directly in both ordered and disordered samples. However, the relation between the quantum kinetic energy and the atomic environment is a very indirect one, and cross-validation with theoretical modeling is therefore urgently needed. Here, we use state of the art path integral molecular dynamics techniques to compute the kinetic energy of hydrogen and oxygen nuclei in liquid, solid, and gas-phase water close to the triple point, comparing three different interatomic potentials and validating our results against equilibrium isotope fractionation measurements. We will then show how accurate simulations can draw a link between extremely precise fractionation experiments and DINS, therefore establishing a reliable benchmark for future measurements and providing key insights to increase further the accuracy of interatomic potentials for water.@eng bibo_authorlist: - foaf_Person: foaf_givenName: Bingqing foaf_name: Cheng, Bingqing foaf_surname: Cheng foaf_workInfoHomepage: http://www.librecat.org/personId=cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9 orcid: 0000-0002-3584-9632 - foaf_Person: foaf_givenName: Jörg foaf_name: Behler, Jörg foaf_surname: Behler - foaf_Person: foaf_givenName: Michele foaf_name: Ceriotti, Michele foaf_surname: Ceriotti bibo_doi: 10.1021/acs.jpclett.6b00729 bibo_issue: '12' bibo_volume: 7 dct_date: 2016^xs_gYear dct_isPartOf: - http://id.crossref.org/issn/1948-7185 dct_language: eng dct_publisher: American Chemical Society@ dct_title: 'Nuclear quantum effects in water at the triple point: Using theory as a link between experiments@' fabio_hasPubmedId: '27203358' ...