Surface of aqueous solutions of alkali halides: layer by layer analysis
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F44555601%3A13440%2F19%3A43894770" target="_blank" >RIV/44555601:13440/19:43894770 - isvavai.cz</a>
Result on the web
<a href="https://www.researchgate.net/publication/328807457_Surface_of_aqueous_solutions_of_alkali_halides_layer_by_layer_analysis" target="_blank" >https://www.researchgate.net/publication/328807457_Surface_of_aqueous_solutions_of_alkali_halides_layer_by_layer_analysis</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/08927022.2018.1540871" target="_blank" >10.1080/08927022.2018.1540871</a>
Alternative languages
Result language
angličtina
Original language name
Surface of aqueous solutions of alkali halides: layer by layer analysis
Original language description
Interfacial layers of both vapour/liquid and crystal/liquid aqueous solutions of sodium and caesium halides have been analysed in detail using four different methods for the identification of interfacial molecules and layers, and both non-polarisable and polarisable models. It is found that each of the methods yields a somewhat different result with the best mutual agreement found between the ITIM (Identification of Truly Interfacial Molecules) and alpha-shape-based USTI (Universal Scheme for Triangulated Interfaces) methods. Concerning the water models, the commonly used JC [I. S. Joung, T. E. Cheatham, J. Phys. Chem. 112 (2008) 9020] model predicts the structural properties of the vapor/liquid interface different from both the non-polarisable MADRID and polarisable AH/BK3 models, and also from experiment. The same applies also to the structural properties of the solid-liquid interface; although the AH/BK3 and JC models yield a surplus of chlorine ions, a segregation of Na and Cl- ions in the interfacial layers predicted by the JC model is not observed in the polarisable model.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Molecular Simulation
ISSN
0892-7022
e-ISSN
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Volume of the periodical
45
Issue of the periodical within the volume
4-5
Country of publishing house
GB - UNITED KINGDOM
Number of pages
15
Pages from-to
358-372
UT code for WoS article
000460668700011
EID of the result in the Scopus database
2-s2.0-85056194668