7th IMRMPT

Abstract

Abstract information

English title:	Molecular Dynamics Study of Oil/Water Separation by Graphene Oxide and Alkylamine-Modified Graphene Oxide Membranes
Spanish title:	Estudio de Din�mica Molecular de la Separaci�n Aceite/Agua Mediante Membranas de �xido de Grafeno y �xido de Grafeno Modificado con Alquilamina
English abstract:	Studies have shown that the use of alkylated graphene oxide (GO-A) in filtration columns results in superior demulsification efficacy compared to graphene oxide (GO), indicating its potential for improving the oil-in-water separation process [1]. Molecular dynamics can be employed to explore the mechanism underlying the superior behavior of GO-A membranes in oil/water separation [2]. In this work, molecular dynamics simulations were employed to investigate the toluene/water separation process of GO and GO-A membranes under a gravity field. The variations in the interlayer spacing, offset, and gap of the membrane models were investigated. Moreover, the effect of the alkyl chain length on the structure of GO-A nanosheets was studied. Results indicate that increasing the gap and interlayer spacing of the membrane models decreases the filtration efficiency. However, the offset values did not show a significant effect on the filtration efficiency. The interaction potential energy profiles were calculated and it was found that the membranes strongly interact with toluene. As water molecules pass through the membrane, the interaction energy between the membranes and water increases, indicating effective separation of the oil and water phases. The lower interaction energy between GO-A and toluene, compared to that of GO and toluene, indicates that GO-A efficiently retains toluene molecules. The radial distribution functions of sp� carbons and alkyl carbons in the GO-A membrane systems were calculated to investigate their interaction with toluene. The results indicate that toluene interacts strongly with sp� carbons in the membrane. References: [1] S.N.C. Ortiz, R. Cabanzo, E. Mej�a-Ospino, Crude oil/water emulsion separation using graphene oxide and amine-modified graphene oxide particles, Fuel 240 (2019) 162�168. [2] Foroutan, M., Zahedi, H., Soleimani, E, Investigation of water-oil separation via graphene oxide membranes: a molecular dynamics study. Colloids Surf. A Physicochem. Eng. Asp. 555 (2018) 201�208.
Spanish abstract:	Diversos estudios han demostrado que el uso de �xido de grafeno alquilado (GO-A) en columnas de filtraci�n produce una eficacia de desemulsificaci�n superior a la del �xido de grafeno (GO), lo que indica su potencial para mejorar el proceso de separaci�n de aceite en agua [1]. La din�mica molecular puede emplearse para explorar el mecanismo subyacente al comportamiento superior de las membranas de GO-A en la separaci�n de aceite/agua [2]. En este trabajo, se emplearon simulaciones de din�mica molecular para investigar el proceso de separaci�n tolueno/agua de las membranas GO y GO-A bajo un campo gravitatorio. Se investigaron las variaciones en el espaciado entre capas, el desfase y la abertura de los modelos de membrana. Adem�s, se estudi� el efecto de la longitud de la cadena alqu�lica sobre la estructura de las nanohojas de GO-A. Los resultados indican que el aumento de la abertura y del espaciado entre capas de los modelos de membrana disminuye la eficacia de filtraci�n. Sin embargo, los valores de desfase no mostraron un efecto significativo sobre la eficiencia de filtraci�n. Se calcularon los perfiles de energ�a potencial de interacci�n y se comprob� que las membranas interaccionan fuertemente con el tolueno. A medida que las mol�culas de agua atraviesan la membrana, la energ�a de interacci�n entre las membranas y el agua aumenta, lo que indica una separaci�n eficaz de las fases de aceite y agua. La menor energ�a de interacci�n entre el GO-A y el tolueno, comparada con la del GO y el tolueno, indica que el GO-A retiene eficazmente las mol�culas de tolueno. Se calcularon las funciones de distribuci�n radial de los carbonos sp� y los carbonos alquilo en los sistemas de membrana GO-A para investigar su interacci�n con el tolueno. Los resultados indican que el tolueno interact�a fuertemente con los carbonos sp� de la membrana. Referencias: [1] S.N.C. Ortiz, R. Cabanzo, E. Mej�a-Ospino, Crude oil/water emulsion separation using graphene oxide and amine-modified graphene oxide particles, Fuel 240 (2019) 162�168. [2] Foroutan, M., Zahedi, H., Soleimani, E, Investigation of water-oil separation via graphene oxide membranes: a molecular dynamics study. Colloids Surf. A Physicochem. Eng. Asp. 555 (2018) 201�208.
Topic:
Presentation Type:
Speaker:

Authors

Name	Institution	Email
Enrique Mej�a Ospino	Universidad Industrial de Santander	emejia@uis.edu.co
Christian Forero	Universidad Industrial de Santander	christian2218096@correo.uis.edu.co
Leonardo Mu�oz	Universidad Industrial de Santander	leomunozr84@gmail.com

Presentation

Room:	Principal Room
Date:	June 8, 2023
Hour:	17:40 - 18:00

Back

7^th IMRMPT
Seventh International Meeting for Researchers in Materials and Plasma Technology

Previous editions:

        1st IMRMPT 2011
        2nd IMRMPT 2013
        3rd IMRMPT 2015
        4th IMRMPT 2017
        5th IMRMPT 2019
        5+1 IMRMPT 2021

Contact information:
imrmpt@foristom.org

Copyright 2022 FORISTOM
All rights reserved