Zeta Potential Determination from Molecular Simulations
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Zeta Potential Determination from Molecular Simulations
Original language description
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.
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
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/GA17-10734S" target="_blank" >GA17-10734S: Molecular description of phenomena in electrical double layer - prediction and interpretation of experimental data by computer simulations</a><br>
Continuities
S - Specificky vyzkum na vysokych skolach
Others
Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry C
ISSN
1932-7447
e-ISSN
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Volume of the periodical
124
Issue of the periodical within the volume
5
Country of publishing house
US - UNITED STATES
Number of pages
12
Pages from-to
3159-3170
UT code for WoS article
000512222000043
EID of the result in the Scopus database
2-s2.0-85079778355