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

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>

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
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Czech description
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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

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)

Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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