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Clinoptilolite/electrolyte interface probed by a classical molecular dynamics simulations and batch adsorption experiments

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12310%2F21%3A43902979" target="_blank" >RIV/60076658:12310/21:43902979 - isvavai.cz</a>

  • Alternative codes found

    RIV/62156489:43410/21:43920281

  • Result on the web

    <a href="https://www.sciencedirect.com/science/article/pii/S1387181121005321?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S1387181121005321?via%3Dihub</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1016/j.micromeso.2021.111406" target="_blank" >10.1016/j.micromeso.2021.111406</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Clinoptilolite/electrolyte interface probed by a classical molecular dynamics simulations and batch adsorption experiments

  • Original language description

    Classical molecular dynamics (CMD) simulations were used to describe clinoptilolite/electrolyte interface with an atomistic resolution. The most abundant (010) surface cut was chosen together with two forms of clinoptilolite (CL) skeleton: neutral siliceous form (CL-SIL) and charged natural form with aluminum substitutions (CLSUB). Structural properties of adsorbed water molecules, sodium, and ammonium cations are described in very detail and compared to the experimental findings. It is shown that the structure of water molecules and ions near the surface is significantly influenced by the framework charge. To improve our understanding of CL(010)/ electrolyte interactions, umbrella sampling (US) simulations were performed to get free energies of adsorption of Na+ and NH4+ cations. These are compared with complementary experimental numbers obtained by batch adsorption experiments. The qualitative agreement was found but the origins of quantitative disagreement are discussed.

  • 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/LTAUSA17163" target="_blank" >LTAUSA17163: Molecular simulations of processes at solid-liquid interfaces</a><br>

  • Continuities

    P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Others

  • Publication year

    2021

  • Confidentiality

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

Data specific for result type

  • Name of the periodical

    Microporous and Mesoporous Materials

  • ISSN

    1387-1811

  • e-ISSN

  • Volume of the periodical

    328

  • Issue of the periodical within the volume

    DEC 2021

  • Country of publishing house

    NL - THE KINGDOM OF THE NETHERLANDS

  • Number of pages

    9

  • Pages from-to

  • UT code for WoS article

    000704337300002

  • EID of the result in the Scopus database

    2-s2.0-85115778847