Surface of aqueous solutions of alkali halides: layer by layer analysis

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Surface of aqueous solutions of alkali halides: layer by layer analysis

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Surface of aqueous solutions of alkali halides: layer by layer analysis

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2019

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Molecular Simulation

ISSN

0892-7022

e-ISSN

—

Svazek periodika

45

Číslo periodika v rámci svazku

4-5

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

15

Strana od-do

358-372

Kód UT WoS článku

000460668700011

EID výsledku v databázi Scopus

2-s2.0-85056194668