TY - JOUR
T1 - Molecular dynamics simulations of the removal of lead(II) from water using the UiO-66 metal-organic framework
AU - Wehbe, Malak
AU - Abu Tarboush, Belal J.
AU - Shehadeh, Mutasem
AU - Ahmad, Mohammad
N1 - Funding Information:
Support from the Research Board at the American University of Beirut is greatly acknowledged. This research did not receive any specific grant from funding agencies in the public, commercial, or not-for-profit sectors.
Publisher Copyright:
© 2019 Elsevier Ltd
PY - 2020/3/16
Y1 - 2020/3/16
N2 - In this work, we use molecular dynamics simulations to investigate the viability of using the UiO-66 MOF for the removal of lead ions, Pb2+, from water. We study the concentration of Pb(II) in water in the presence of this MOF under varying conditions of number density of particles in the system (500, 300, 74 and 20 particles), metal cation concentration (1.5 M, 3.7 M, 6 M and 55.6 M) and presence of NO3− ions. Pb(II) ions are observed to adsorb onto the UiO-66 framework under favorable conditions, corresponding to: low number density of particles, high metal cation concentration and absence of NO3− ions in the vicinity of the MOF. According to the radial distribution functions, preferential adsorption sites for the Pb2+ in UiO-66 correspond to the oxygen atoms forming the Zr–O–Zr bridge. This study indicates that UiO-66 could be a successful candidate for the removal of Pb(II) from water.
AB - In this work, we use molecular dynamics simulations to investigate the viability of using the UiO-66 MOF for the removal of lead ions, Pb2+, from water. We study the concentration of Pb(II) in water in the presence of this MOF under varying conditions of number density of particles in the system (500, 300, 74 and 20 particles), metal cation concentration (1.5 M, 3.7 M, 6 M and 55.6 M) and presence of NO3− ions. Pb(II) ions are observed to adsorb onto the UiO-66 framework under favorable conditions, corresponding to: low number density of particles, high metal cation concentration and absence of NO3− ions in the vicinity of the MOF. According to the radial distribution functions, preferential adsorption sites for the Pb2+ in UiO-66 correspond to the oxygen atoms forming the Zr–O–Zr bridge. This study indicates that UiO-66 could be a successful candidate for the removal of Pb(II) from water.
KW - Adsorption
KW - Lead(II)
KW - Metal-organic framework
KW - Molecular dynamics
KW - UiO-66
KW - Water treatment
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U2 - 10.1016/j.ces.2019.115396
DO - 10.1016/j.ces.2019.115396
M3 - Article
AN - SCOPUS:85077077959
SN - 0009-2509
VL - 214
JO - Chemical Engineering Science
JF - Chemical Engineering Science
M1 - 115396
ER -