TY - JOUR
T1 - Ion rejection performances of functionalized porous graphene nanomembranes for wastewater purification
T2 - A molecular dynamics simulation study
AU - Tabasi, Ehsan
AU - Vafa, Narges
AU - Firoozabadi, Bahar
AU - Salmankhani, Azam
AU - Nouranian, Sasan
AU - Habibzadeh, Sajjad
AU - Mashhadzadeh, Amin Hamed
AU - Spitas, Christos
AU - Saeb, Mohammad Reza
N1 - Publisher Copyright:
© 2022 Elsevier B.V.
PY - 2023/1/5
Y1 - 2023/1/5
N2 - Performances of small- and large-pore, porous graphene nanomembranes (PGNMs) (pristine and functionalized by amide, sulfonic acid, thiourea, and carbamate functional groups) for purification of heavy metal ions and nitrate-contaminated wastewater were determined using molecular dynamics (MD) simulation. At the operational conditions of the simulated membrane (150 and 0.1 MPa pressure on the left and right piston sides at 300 K), higher water flow rates were obtained in the functionalized PGNMs possessing large pores, as opposed to the non-functionalized and small-pore ones. Amide-functionalized PGNM provided the highest flow rate (380 and 330 molecules/ns for large and small pores, respectively). Cu2+ and As3+ ions were rejected at a level of 100% in the small-pore PGNMs, while the rejection level of the NO3- ions was about 95%. For large-pore PGNMs, As3+ ions were rejected at a level of 100%, while a few Cu2+ and NO3- ions could pass through the pores with no discernible dependence on the graphene surface chemistry. A radial distribution function (RDF) analysis revealed two hydration radii for all ions interacting with the surrounding water clusters. Overall, graphene surface chemistry modification did not significantly affect the ion rejection performance.
AB - Performances of small- and large-pore, porous graphene nanomembranes (PGNMs) (pristine and functionalized by amide, sulfonic acid, thiourea, and carbamate functional groups) for purification of heavy metal ions and nitrate-contaminated wastewater were determined using molecular dynamics (MD) simulation. At the operational conditions of the simulated membrane (150 and 0.1 MPa pressure on the left and right piston sides at 300 K), higher water flow rates were obtained in the functionalized PGNMs possessing large pores, as opposed to the non-functionalized and small-pore ones. Amide-functionalized PGNM provided the highest flow rate (380 and 330 molecules/ns for large and small pores, respectively). Cu2+ and As3+ ions were rejected at a level of 100% in the small-pore PGNMs, while the rejection level of the NO3- ions was about 95%. For large-pore PGNMs, As3+ ions were rejected at a level of 100%, while a few Cu2+ and NO3- ions could pass through the pores with no discernible dependence on the graphene surface chemistry. A radial distribution function (RDF) analysis revealed two hydration radii for all ions interacting with the surrounding water clusters. Overall, graphene surface chemistry modification did not significantly affect the ion rejection performance.
KW - Graphene
KW - Ion rejection
KW - Molecular dynamics simulation
KW - Surface functionalization
KW - Water purification
UR - http://www.scopus.com/inward/record.url?scp=85141544962&partnerID=8YFLogxK
U2 - 10.1016/j.colsurfa.2022.130492
DO - 10.1016/j.colsurfa.2022.130492
M3 - Article
AN - SCOPUS:85141544962
SN - 0927-7757
VL - 656
JO - Colloids and Surfaces A: Physicochemical and Engineering Aspects
JF - Colloids and Surfaces A: Physicochemical and Engineering Aspects
M1 - 130492
ER -