MEL zeolite nanosheet membranes for water purification: insights from molecular dynamics simulations
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15640%2F21%3A73612460" target="_blank" >RIV/61989592:15640/21:73612460 - isvavai.cz</a>
Result on the web
<a href="https://link.springer.com/article/10.1007/s40097-021-00419-4" target="_blank" >https://link.springer.com/article/10.1007/s40097-021-00419-4</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s40097-021-00419-4" target="_blank" >10.1007/s40097-021-00419-4</a>
Alternative languages
Result language
angličtina
Original language name
MEL zeolite nanosheet membranes for water purification: insights from molecular dynamics simulations
Original language description
MEL-type zeolite was selected as a typical porous material to theoretically capture the purification scenario of a model landfill leachate comprising PbCl 2 and CuCl2 varying the pressure (2.4–48 MPa). Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) was applied to simulate the equilibrium state (0.5 ns) and dynamics of Pb 2+ , Cu 2+ and Cl − and water molecules (4 ns). Overall, the flux through the MEL membrane was increased by the increase of pressure. Lennard-Jones potential was used to explain non-bonded interactions between the membrane and ions as well as water molecules, in terms of values of energy and snapshots were taken from the evolution of purification phenomenon. The molecular patterns of accumulation of ions in the vicinity of zeolitic membrane were also captured as functions of the energies of the interaction between the contaminants and porous membrane. Mean square displacement (MSD) variation was indicative of the effect of pressure on dynamics of heavy metal separation; higher energies obtained at higher pressures, as reflected in alteration of van der Waals (vdW) force between ions and water molecules. The membrane revealed rejection above 70% for Pb 2+ , and almost 100% against Cu 2+ and Cl − , respectively. Density of water remained almost 1 g cm 3 , but depending on population of water molecules decreased after passage into the zeolite membrane
Czech name
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Czech description
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Classification
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
21001 - Nano-materials (production and properties)
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
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
Journal of Nanostructure in Chemistry
ISSN
2008-9244
e-ISSN
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Volume of the periodical
2021
Issue of the periodical within the volume
JUL
Country of publishing house
IR - IRAN, ISLAMIC REPUBLIC OF
Number of pages
15
Pages from-to
"nečíslováno"
UT code for WoS article
000670728400001
EID of the result in the Scopus database
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