Surface tension of ab initio liquid water at the water-air interface
نویسندگان
چکیده
منابع مشابه
Ab initio Electronic Structure of Liquid Water.
Self-consistent GW calculations with efficient vertex corrections are employed to determine the electronic structure of liquid water. Nuclear quantum effects are taken into account through ab initio path-integral molecular dynamics simulations. We reveal a sizable band-gap renormalization of up to 0.7 eV due to hydrogen-bond quantum fluctuations. Our calculations lead to a band gap of 8.9 eV, i...
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We have used ab initio molecular dynamics (AIMD) simulations to study the interaction of water with the NaCl surface. As expected, we find that water forms several ordered hydration layers, with the first hydration layer having water molecules aligned so that oxygen atoms are on average situated above Na sites. In an attempt to understand the dissolution of NaCl in water, we have then combined ...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2016
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4951710