Clinoptilolite/electrolyte interface probed by a classical molecular dynamics simulations and batch adsorption experiments
Identifikátory výsledku
Kód výsledku v 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>
Nalezeny alternativní kódy
RIV/62156489:43410/21:43920281
Výsledek na webu
<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>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
Clinoptilolite/electrolyte interface probed by a classical molecular dynamics simulations and batch adsorption experiments
Popis výsledku v původním jazyce
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.
Název v anglickém jazyce
Clinoptilolite/electrolyte interface probed by a classical molecular dynamics simulations and batch adsorption experiments
Popis výsledku anglicky
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.
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
<a href="/cs/project/LTAUSA17163" target="_blank" >LTAUSA17163: Molekulární simulace procesů na rozhraní pevná látka - kapalina</a><br>
Návaznosti
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Ostatní
Rok uplatnění
2021
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
Microporous and Mesoporous Materials
ISSN
1387-1811
e-ISSN
—
Svazek periodika
328
Číslo periodika v rámci svazku
DEC 2021
Stát vydavatele periodika
NL - Nizozemsko
Počet stran výsledku
9
Strana od-do
—
Kód UT WoS článku
000704337300002
EID výsledku v databázi Scopus
2-s2.0-85115778847