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Molecular dynamics of the interfacial solution structure of alkali-halide electrolytes at graphene electrodes.

Identifikátory výsledku

  • Kód výsledku v IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F22%3A00554860" target="_blank" >RIV/67985858:_____/22:00554860 - isvavai.cz</a>

  • Nalezeny alternativní kódy

    RIV/44555601:13440/22:43897043

  • Výsledek na webu

    <a href="http://hdl.handle.net/11104/0329486" target="_blank" >http://hdl.handle.net/11104/0329486</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1016/j.molliq.2022.118776" target="_blank" >10.1016/j.molliq.2022.118776</a>

Alternativní jazyky

  • Jazyk výsledku

    angličtina

  • Název v původním jazyce

    Molecular dynamics of the interfacial solution structure of alkali-halide electrolytes at graphene electrodes.

  • Popis výsledku v původním jazyce

    In this paper, we have studied structural changes in several prototypical aqueous solutions of electrolytes (NaCl, KCl, and LiCl) in contact with graphene induced by its either positive or negative electric charge, under ambient conditions. We have carried out molecular-dynamics simulations using the most accurate interaction models available. We have analysed the solution structure using an advanced analysis of the intermolecular bonding, and also standard properties such as density and charge density profiles, electrostatic potential, and screening functions. Our results show that the graphene charge has nearly no translational effect on water molecules, whereas it significantly changes their orientations, and the effect on ions’ distributions differ from solution to solution. Larger ions, whose hydration shells are weaker, are affected directly in an intuitive fashion, i.e., cations are attracted by negatively charged graphene and vice versa, whereas effects on smaller ions may vary and may be even counterintuitive, e.g., the number of chlorine anions in aqueous KCl in contact with negatively charged graphene is greater when compared to neutral graphene. The surplus of chlorine anions adsorbed on a positively charged electrode strengthens the structure of water and counterintutitively rotates the water molecules in the second layer pointing their electric dipoles preferentially to the electrode. The surplus of cations due to a negatively charged electrode is accompanied by a weakening of the water structure in the case of larger ions, whereas in the case of the lithium cation the structure is stronger due to the direct effects of the graphene charge on water molecules. Regardless of the graphene charge, the total number of intermolecular bonds connected with a single water molecule is nearly independent of the distance from the graphene surface and the same applies to the number of intermolecular bonds connected with a single ion, which means that whenever a particle loses an intermolecular bond it nearly always forms a new bond as a compensation.

  • Název v anglickém jazyce

    Molecular dynamics of the interfacial solution structure of alkali-halide electrolytes at graphene electrodes.

  • Popis výsledku anglicky

    In this paper, we have studied structural changes in several prototypical aqueous solutions of electrolytes (NaCl, KCl, and LiCl) in contact with graphene induced by its either positive or negative electric charge, under ambient conditions. We have carried out molecular-dynamics simulations using the most accurate interaction models available. We have analysed the solution structure using an advanced analysis of the intermolecular bonding, and also standard properties such as density and charge density profiles, electrostatic potential, and screening functions. Our results show that the graphene charge has nearly no translational effect on water molecules, whereas it significantly changes their orientations, and the effect on ions’ distributions differ from solution to solution. Larger ions, whose hydration shells are weaker, are affected directly in an intuitive fashion, i.e., cations are attracted by negatively charged graphene and vice versa, whereas effects on smaller ions may vary and may be even counterintuitive, e.g., the number of chlorine anions in aqueous KCl in contact with negatively charged graphene is greater when compared to neutral graphene. The surplus of chlorine anions adsorbed on a positively charged electrode strengthens the structure of water and counterintutitively rotates the water molecules in the second layer pointing their electric dipoles preferentially to the electrode. The surplus of cations due to a negatively charged electrode is accompanied by a weakening of the water structure in the case of larger ions, whereas in the case of the lithium cation the structure is stronger due to the direct effects of the graphene charge on water molecules. Regardless of the graphene charge, the total number of intermolecular bonds connected with a single water molecule is nearly independent of the distance from the graphene surface and the same applies to the number of intermolecular bonds connected with a single ion, which means that whenever a particle loses an intermolecular bond it nearly always forms a new bond as a compensation.

Klasifikace

  • Druh

    J<sub>imp</sub> - Článek v periodiku v databázi Web of Science

  • CEP obor

  • OECD FORD obor

    10403 - Physical chemistry

Návaznosti výsledku

  • Projekt

    Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

  • Návaznosti

    I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Ostatní

  • Rok uplatnění

    2022

  • Kód důvěrnosti údajů

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

Údaje specifické pro druh výsledku

  • Název periodika

    Journal of Molecular Liquids

  • ISSN

    0167-7322

  • e-ISSN

    1873-3166

  • Svazek periodika

    353

  • Číslo periodika v rámci svazku

    1 May

  • Stát vydavatele periodika

    NL - Nizozemsko

  • Počet stran výsledku

    18

  • Strana od-do

    118776

  • Kód UT WoS článku

    000820347200007

  • EID výsledku v databázi Scopus

    2-s2.0-85125624709