Topological and real charge of Bjerrum defects in ices Ih and Ic

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F19%3A43918479" target="_blank" >RIV/60461373:22340/19:43918479 - isvavai.cz</a>
Result on the web
<a href="https://www.tandfonline.com/doi/full/10.1080/00268976.2019.1705410" target="_blank" >https://www.tandfonline.com/doi/full/10.1080/00268976.2019.1705410</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/00268976.2019.1705410" target="_blank" >10.1080/00268976.2019.1705410</a>

Result language
angličtina
Original language name
Topological and real charge of Bjerrum defects in ices Ih and Ic
Original language description
Two mechanisms for the interaction of Bjerrum defects in ices are considered. (i) In the lattice ice models, the defects are topological charges interacting by the entropy of proton disorder. The charge magnitude is calculated by fitting the potential of mean force of a pair of defects (minus log of the simulated 3D distribution function) in the periodic boundary conditions to the Ewald summation energy. (ii) At the atomic level, the effective Coulomb charges for several classical water models are calculated as a sum of Gaussian-smoothed partial charges. The topological charge is equivalent to ∼ 20% of the Bjerrum defect real charge.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry

Project
<a href="/en/project/GA18-16577S" target="_blank" >GA18-16577S: Droplets, ice and aerosols in silico: Combining ab initio and classical approaches</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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