Evaluation of water desalination performances of functionalized nanoporous graphene membranes by molecular dynamics simulation

Maryam Zarghami Dehaghani, Amin Hamed Mashhadzadeh, Narges Vafa, Bahar Firoozabadi, Sasan Nouranian, Boris Golman, Christos Spitas

Research output: Contribution to journalArticlepeer-review


Nanoporous graphene membrane (NPGM) is a promising candidate for water desalination due to its unique features, such as chemical stability, high resistance to chlorine and fouling, excellent mechanical strength, and tunable permeability. In this work, the water desalination performances of small- and large-pore, pristine and functionalized NPGMs, with the latter containing amide, sulfonic acid, thiourea, and carbamate functional groups, were evaluated by molecular dynamics (MD) simulation. Our results indicate that pore functionalization leads to a decrease in water flow rate through the membrane. Among functionalized NPGMs, large-pore, amide-functionalized NPGM exhibited the highest water flow rate. In terms of ion rejection performance, pore functionalization resulted in partial Na+ and Cl ion rejection by both small- and large-pore NPGMs. For small-pore, functionalized NPGMs, the rejection of Na+ and Cl ions were higher than 98%. Comparing between the ion rejection performances of large-pore, functionalized NPGMs, the following order of Na+ ion rejection rates were observed: carbamate > sulfonic acid > thiourea > amide. The carbamate functionalization of large-pore NPGM led to about 21% and 18% Na+ and Cl rejection, respectively. This observation is in good correlation with the smallest effective pore diameter in the carbamate-functionalized NPGM and the largest ion-carbamate interaction energies.

Original languageEnglish
Article number112308
JournalComputational Materials Science
Publication statusPublished - Sept 2023


  • Desalination
  • Graphene
  • Molecular dynamics simulation
  • Reverse osmosis
  • Surface functionalization

ASJC Scopus subject areas

  • General Computer Science
  • General Chemistry
  • General Materials Science
  • Mechanics of Materials
  • General Physics and Astronomy
  • Computational Mathematics


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