Zeta Potential Determination from Molecular Simulations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12310%2F20%3A43901131" target="_blank" >RIV/60076658:12310/20:43901131 - isvavai.cz</a>

Výsledek na webu

<a href="https://pubs.acs.org/doi/full/10.1021/acs.jpcc.9b11371" target="_blank" >https://pubs.acs.org/doi/full/10.1021/acs.jpcc.9b11371</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jpcc.9b11371" target="_blank" >10.1021/acs.jpcc.9b11371</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Zeta Potential Determination from Molecular Simulations

Popis výsledku v původním jazyce

zeta-Potential (ZP) is among key physical properties characterizing the behavior of nanoparticles in colloidal solutions. Despite many attempts to calculate and neatly interpret the ZP, a full understanding of various factors influencing its values has not been achieved yet, even for standard metal oxides, particularly when considering high ionic concentrations and the effect of temperature. This contribution extends our recent work [Predota, M. et al. Langmuir 2016, 32, 10189-10198], where we suggested a direct approach to calculate the ZP from nonequilibrium molecular dynamics (NEMD) simulations. Here, we investigate NaCl, RbCl, CaCl2, SrCl2, and Na2C2O4 aqueous solutions interacting with TiO2 and SiO2 surfaces and show contrasting ZP behaviors of these metal oxides, elucidated by theoretical insights gained by molecular simulations. We show that both surface-specific and ion-specific properties play a key role in the observed electrokinetics. Additionally, we explore the concentration and temperature influence on the ZP of selected systems and discuss the measurement of the ZP of systems with surfaces and ions modeled using scaled partial charges. Our results agree well with available experimental data and capture all key ZP features predicted by theory or revealed by experiments and advance the microscopic description of solid/liquid interfaces, promoting further applications of the suggested NEMD approach.

Název v anglickém jazyce

Zeta Potential Determination from Molecular Simulations

Popis výsledku anglicky

zeta-Potential (ZP) is among key physical properties characterizing the behavior of nanoparticles in colloidal solutions. Despite many attempts to calculate and neatly interpret the ZP, a full understanding of various factors influencing its values has not been achieved yet, even for standard metal oxides, particularly when considering high ionic concentrations and the effect of temperature. This contribution extends our recent work [Predota, M. et al. Langmuir 2016, 32, 10189-10198], where we suggested a direct approach to calculate the ZP from nonequilibrium molecular dynamics (NEMD) simulations. Here, we investigate NaCl, RbCl, CaCl2, SrCl2, and Na2C2O4 aqueous solutions interacting with TiO2 and SiO2 surfaces and show contrasting ZP behaviors of these metal oxides, elucidated by theoretical insights gained by molecular simulations. We show that both surface-specific and ion-specific properties play a key role in the observed electrokinetics. Additionally, we explore the concentration and temperature influence on the ZP of selected systems and discuss the measurement of the ZP of systems with surfaces and ions modeled using scaled partial charges. Our results agree well with available experimental data and capture all key ZP features predicted by theory or revealed by experiments and advance the microscopic description of solid/liquid interfaces, promoting further applications of the suggested NEMD approach.

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

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2020

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

124

Číslo periodika v rámci svazku

5

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

12

Strana od-do

3159-3170

Kód UT WoS článku

000512222000043

EID výsledku v databázi Scopus

2-s2.0-85079778355