A simple molecular simulation strategy for rapid prediction of BTEX sorption on a surface-modified sorbent

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/61989100:27710/22:10249990 RIV/61989100:27640/22:10249990

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

A simple molecular simulation strategy for rapid prediction of BTEX sorption on a surface-modified sorbent

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

A simple molecular simulation strategy for rapid prediction of BTEX sorption on a surface-modified sorbent

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

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

Rok uplatnění

2022

Kód důvěrnosti údajů

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

Název periodika

Surfaces and Interfaces

ISSN

2468-0230

e-ISSN

2468-0230

Svazek periodika

33

Číslo periodika v rámci svazku

102190

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

10

Strana od-do

1-10

Kód UT WoS článku

000829300500002

EID výsledku v databázi Scopus

2-s2.0-85134493748