Polarization effects at the surface of aqueous alkali halide solutions

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F23%3A43928662" target="_blank" >RIV/60461373:22340/23:43928662 - isvavai.cz</a>

Výsledek na webu

<a href="https://www.sciencedirect.com/science/article/pii/S0167732223011376?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0167732223011376?via%3Dihub</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molliq.2023.122333" target="_blank" >10.1016/j.molliq.2023.122333</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Polarization effects at the surface of aqueous alkali halide solutions

Popis výsledku v původním jazyce

The polarizability of ions, with its strong influence on their surface affinity, is one of the crucial pieces of the complex puzzle that determines the surface properties of electrolyte solutions. Here, we investigate the electrical and structural properties of alkali halide solutions at a concentration of about 1.3 M using molecular dynamics simulations of polarizable water and ions models. We show that capillary fluctuations have a dramatic impact on the sampled quantities and that without removing their smearing effect, it would be impossible to resolve the local structure of the interfacial region. This procedure allows us to investigate in detail the dependence of the permanent and induced dipoles on the distance from the interface. The enhanced resolution gives us access to the surface charges, estimated using the Gouy-Chapman theory, despite the Debye length being shorter than the amplitude of capillary fluctuations. © 2023 The Author(s)

Název v anglickém jazyce

Polarization effects at the surface of aqueous alkali halide solutions

Popis výsledku anglicky

The polarizability of ions, with its strong influence on their surface affinity, is one of the crucial pieces of the complex puzzle that determines the surface properties of electrolyte solutions. Here, we investigate the electrical and structural properties of alkali halide solutions at a concentration of about 1.3 M using molecular dynamics simulations of polarizable water and ions models. We show that capillary fluctuations have a dramatic impact on the sampled quantities and that without removing their smearing effect, it would be impossible to resolve the local structure of the interfacial region. This procedure allows us to investigate in detail the dependence of the permanent and induced dipoles on the distance from the interface. The enhanced resolution gives us access to the surface charges, estimated using the Gouy-Chapman theory, despite the Debye length being shorter than the amplitude of capillary fluctuations. © 2023 The Author(s)

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GX21-26601X" target="_blank" >GX21-26601X: Zkoumání a transformace hmoty elektrony v kapalných mikrotryskách</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2023

Kód důvěrnosti údajů

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

Název periodika

JOURNAL OF MOLECULAR LIQUIDS

ISSN

0167-7322

e-ISSN

1873-3166

Svazek periodika

385

Číslo periodika v rámci svazku

1 September

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

10

Strana od-do

122333

Kód UT WoS článku

001034202200001

EID výsledku v databázi Scopus

2-s2.0-85163174996