Molecular Dynamics of Graphene-Electrolyte Interface: Interfacial Solution Structure and Molecular Diffusion.
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F19%3A00510304" target="_blank" >RIV/67985858:_____/19:00510304 - isvavai.cz</a>
Alternative codes found
RIV/44555601:13440/19:43894780
Result on the web
<a href="http://hdl.handle.net/11104/0301849" target="_blank" >http://hdl.handle.net/11104/0301849</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpcc.9b07487" target="_blank" >10.1021/acs.jpcc.9b07487</a>
Alternative languages
Result language
angličtina
Original language name
Molecular Dynamics of Graphene-Electrolyte Interface: Interfacial Solution Structure and Molecular Diffusion.
Original language description
Graphene-based applications often take place in aqueous environments, and they benefit from a molecular-level understanding of aqueous salt solutions in contact with graphene surfaces under different conditions. We study the aqueous solutions of electrolytes (LiCl, NaCl, KCl, MgCl2, and CaCl2) near the interface with a graphene sheet using classical molecular simulations. In order to model the graphene-ion interactions accurately, we use the effective polarizable model of Williams et al. In order to thoroughly characterize the solution structure at the graphene surface, in addition to standard structural properties, we employ our novel intermolecular bond definition based on the spatial distribution functions, which provides numbers of water-water and water-ion intermolecular bonds per water molecule and number of water molecules per ion as functions of the distance from the graphene surface in a completely self-consistent manner. This thus allows summations of the bonds and quantitative comparisons of the bonds between different species in the solution. Our analysis shows that the interfacial structure exhibits a competition between strong water structuring, formation of ion dense adsorption layers, and strong hydrogen and ion-water bonds in the solution, what is particularly interesting are the observed charge compensation and the mutual symmetries of intermolecular bonding. Finally, we evaluate the lateral mobility of water and ions separately in the interfacial and bulk regions, showing significant reduction of the dynamics of both the water and the ions in the interfacial region compared to the bulk phase.
Czech name
—
Czech description
—
Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/EF17_048%2F0007411" target="_blank" >EF17_048/0007411: UniQSurf - Centre of biointerfaces and hybrid functional materials</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2019
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
—
Volume of the periodical
123
Issue of the periodical within the volume
43
Country of publishing house
US - UNITED STATES
Number of pages
18
Pages from-to
26379-26396
UT code for WoS article
000493865700037
EID of the result in the Scopus database
2-s2.0-85073874888