Quartz/Aqueous Electrolyte Solution Interface: Molecular Dynamic Simulation and Interfacial Potential Measurements

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12310%2F18%3A43897677" target="_blank" >RIV/60076658:12310/18:43897677 - isvavai.cz</a>

Výsledek na webu

<a href="https://pubs.acs.org/doi/pdf/10.1021/acs.jpcc.8b04035" target="_blank" >https://pubs.acs.org/doi/pdf/10.1021/acs.jpcc.8b04035</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jpcc.8b04035" target="_blank" >10.1021/acs.jpcc.8b04035</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Quartz/Aqueous Electrolyte Solution Interface: Molecular Dynamic Simulation and Interfacial Potential Measurements

Popis výsledku v původním jazyce

In this complementary experimental and theoretical study, we employ surface and electrokinetic potential measurements and equilibrium molecular dynamics (MD) techniques to study the electrical interfacial layer between aqueous solutions of electrolytes and an oxide solid surface. More specifically, we investigate the behavior of a prototypical model system consisting of the (0001) quartz surface in contact with aqueous solutions of alkali metal salts under different conditions. The inner surface potential and electrokinetic zeta-potential were measured by means of single crystal electrodes and via streaming current measurements, respectively. Calculated zeta-potentials allowed us to benchmark MD simulations against experiments, thereby, on the one hand, verifying the validity of our strategy and, on the other hand, enabling a detailed molecular picture of the investigated phenomena and elucidating the role of both water and ions in the formation of the multilayered quartz/aqueous electrolyte interface.

Název v anglickém jazyce

Quartz/Aqueous Electrolyte Solution Interface: Molecular Dynamic Simulation and Interfacial Potential Measurements

Popis výsledku anglicky

In this complementary experimental and theoretical study, we employ surface and electrokinetic potential measurements and equilibrium molecular dynamics (MD) techniques to study the electrical interfacial layer between aqueous solutions of electrolytes and an oxide solid surface. More specifically, we investigate the behavior of a prototypical model system consisting of the (0001) quartz surface in contact with aqueous solutions of alkali metal salts under different conditions. The inner surface potential and electrokinetic zeta-potential were measured by means of single crystal electrodes and via streaming current measurements, respectively. Calculated zeta-potentials allowed us to benchmark MD simulations against experiments, thereby, on the one hand, verifying the validity of our strategy and, on the other hand, enabling a detailed molecular picture of the investigated phenomena and elucidating the role of both water and ions in the formation of the multilayered quartz/aqueous electrolyte interface.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA17-10734S" target="_blank" >GA17-10734S: Molekulární popis jevů v elektrické dvojvrstvě - predikce a interpretace experimentálních dat počítačovými simulacemi</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2018

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

—

Svazek periodika

122

Číslo periodika v rámci svazku

42

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

12

Strana od-do

24025-24036

Kód UT WoS článku

000448754300023

EID výsledku v databázi Scopus

2-s2.0-85055200496