A simple molecular simulation strategy for rapid prediction of BTEX sorption on a surface-modified sorbent
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F44555601%3A13520%2F22%3A43897044" target="_blank" >RIV/44555601:13520/22:43897044 - isvavai.cz</a>
Alternative codes found
RIV/61989100:27710/22:10249990 RIV/61989100:27640/22:10249990
Result on the web
<a href="https://www.sciencedirect.com/science/article/pii/S2468023022004576" target="_blank" >https://www.sciencedirect.com/science/article/pii/S2468023022004576</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.surfin.2022.102190" target="_blank" >10.1016/j.surfin.2022.102190</a>
Alternative languages
Result language
angličtina
Original language name
A simple molecular simulation strategy for rapid prediction of BTEX sorption on a surface-modified sorbent
Original language description
Sorption of benzene, toluene, ethylbenzene, o-xylene, m-xylene, and p-xylene (BTEX) molecules on Fe3O4@-SiO2@C-18 sorbent allows the idea of entering the BTEX between the C18 (octadecyl) chains. This process re-sembles BTEX+C18 mixing. Given the dominant effect of non-bond interactions, it should be possible to predict the sorption behavior using force field-based molecular simulations. Experimental data, i.e. sorption efficiency of Fe3O4@SiO2@C-18 towards BTEX in aqueous environment, were compared with results of two simulation strategies aimed at predicting sorption behavior using models significantly simplified compared to the real Fe3O4@SiO2@C-18 structure. The first strategy involved molecular dynamics performed on models containing only the shell with C18 chains in water with BTEX. The second strategy involved miscibility calculations (based on modified Flory-Huggins theory) performed on models containing only pairs of molecules: C18+BTEX and H2O+BTEX. Results of both simulation strategies are in good agreement with experimental data, i.e. BTEX sorption on Fe3O4@SiO2@C-18 can be studied using significantly simplified models. Given the speed of miscibility calculations and the simplicity of models used (pairs of molecules), the preparation of much larger models and time-consuming molecular dynamics simulations are not necessary. The sorption efficiency can be easily and quickly predicted by the miscibility calculations.
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
10403 - Physical chemistry
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Surfaces and Interfaces
ISSN
2468-0230
e-ISSN
2468-0230
Volume of the periodical
33
Issue of the periodical within the volume
102190
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
10
Pages from-to
1-10
UT code for WoS article
000829300500002
EID of the result in the Scopus database
2-s2.0-85134493748