Structure and self-diffusivity of alkali-halide electrolytes in neutral and charged graphene nanochannels

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F23%3A00574327" target="_blank" >RIV/67985858:_____/23:00574327 - isvavai.cz</a>

Alternative codes found

RIV/60076658:12310/23:43906516 RIV/44555601:13440/23:43897727

Result on the web

<a href="https://hdl.handle.net/11104/0344668" target="_blank" >https://hdl.handle.net/11104/0344668</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/d3cp03027j" target="_blank" >10.1039/d3cp03027j</a>

Result language

angličtina

Original language name

Structure and self-diffusivity of alkali-halide electrolytes in neutral and charged graphene nanochannels

Original language description

Understanding the microscopic behaviour of aqueous electrolyte solutions in graphene-based ultrathin nanochannels is important in nanofluidic applications such as water purification, fuel cells, and molecular sensing. Under extreme confinement (o2 nm), the properties of water and ions differndrastically from those in the bulk phase. We studied the structural and diffusion behaviour of prototypical aqueous solutions of electrolytes (LiCl, NaCl, and KCl) confined in both neutral and positively-, and negatively-charged graphene nanochannels. We performed molecular dynamics simulations of the solutions in the nanochannels with either one, two- or three-layer water structures using the effectively polarisable force field for graphene. We analysed the structure and intermolecular bond network of the confined solutions along with their relation to the self-diffusivity of water and ions.nThe simulations show that Na and K cations can more easily rearrange their solvation shells under the graphene nanoconfinement and adsorb on the graphene surfaces or dissolve in the confinement induced layered water than the Li cation. The negative surface charge together with the presence of ions orient water molecules with hydrogens towards the graphene surfaces, which in turn weakens the intermolecular bond network. The one-layer nanochannels have the biggest effect on the water structure and intermolecular bonding as well as on the adsorption of ions with only co-ions entering these nanochannels. The self-diffusivity of confined water is strongly reduced with respect to the bulk water and decreases with diminishing nanochannel heights except for the negatively-charged one-layer nanochannel. The self-diffusivity of ions also decreases with the reducing the nanochannel heights except for the self-diffusivity of cations in the negatively-charged one-layer nanochannel, evidencing cooperative diffusion of confined water and ions. Due to the significant break-up of the intermolecular bond network in the negatively-charged one-layer nanochannel, self-diffusion coefficients of water and cations exceed those for the two- and three-layer nanochannels and become comparable to the bulk values.

Czech name

—

Czech description

—

Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10403 - Physical chemistry

Project

<a href="/en/project/GA21-27338S" target="_blank" >GA21-27338S: Capacitive Deionisation: Insights from Molecular Modelling</a><br>

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2023

Confidentiality

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

Name of the periodical

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

1463-9084

Volume of the periodical

25

Issue of the periodical within the volume

32

Country of publishing house

GB - UNITED KINGDOM

Number of pages

16

Pages from-to

21579-21594

UT code for WoS article

001043269300001

EID of the result in the Scopus database

2-s2.0-85168222040