TY - JOUR
T1 - Molecular simulation of adsorption of methylene blue and rhodamine B on graphene and graphene oxide for water purification
AU - Narayanaswamy, Venkatesha
AU - Alaabed, Sulaiman
AU - Al-Akhras, M. Ali
AU - Obaidat, Ihab M.
N1 - Funding Information:
We would like to thank United Arab Emirates University (UAEU) for financially supporting this work under UAEU Program for Advanced Research (UPAR) with the Grant no. 31S364 .
Publisher Copyright:
© 2019 Elsevier Ltd.
PY - 2019
Y1 - 2019
N2 - Adsorption of methylene blue (MB) and rhodamine B (RB) on pristine graphene and graphene oxide (GO) were investigated using molecular dynamics (MD) and Monte Carlo adsorption locator simulations. To study the nature of various interactions involved for adsorption of dye molecules on graphene oxide sheet, GO with different oxidation densities were simulated. Equilibrium configurations obtained from MD simulations and Monte Carlo adsorption locator confirmed the predominant interactions are π-πelectron coupling and electrostatic. MB molecule prefers to have configurations that facilitates the π-πinteraction, which is evident from the planar orientation of MB towards GO with less oxidation sites. RB prefers to attach at the highly oxidized sites of the GO sheet. The adsorption mechanism of dye molecules on graphene and GO surfaces explored using MD and Monte Carlo adsorption locator will assist in designing potential water purifying membranes.
AB - Adsorption of methylene blue (MB) and rhodamine B (RB) on pristine graphene and graphene oxide (GO) were investigated using molecular dynamics (MD) and Monte Carlo adsorption locator simulations. To study the nature of various interactions involved for adsorption of dye molecules on graphene oxide sheet, GO with different oxidation densities were simulated. Equilibrium configurations obtained from MD simulations and Monte Carlo adsorption locator confirmed the predominant interactions are π-πelectron coupling and electrostatic. MB molecule prefers to have configurations that facilitates the π-πinteraction, which is evident from the planar orientation of MB towards GO with less oxidation sites. RB prefers to attach at the highly oxidized sites of the GO sheet. The adsorption mechanism of dye molecules on graphene and GO surfaces explored using MD and Monte Carlo adsorption locator will assist in designing potential water purifying membranes.
KW - Adsorption
KW - Graphene oxide
KW - Molecular dynamic simulations
KW - Monte Carlo adsorption locator
KW - π-πinteraction
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U2 - 10.1016/j.matpr.2020.01.086
DO - 10.1016/j.matpr.2020.01.086
M3 - Conference article
AN - SCOPUS:85087405221
VL - 28
SP - 1078
EP - 1083
JO - Materials Today: Proceedings
JF - Materials Today: Proceedings
SN - 2214-7853
T2 - 2nd International Conference on Recent Advances in Materials and Manufacturing Technologies, IMMT 2019
Y2 - 20 November 2019 through 22 November 2019
ER -