Computer-aided design of boron nitride-based membranes with armchair and zigzag nanopores for efficient water desalination

Alexey A. Tsukanov, Evgeny V. Shilko

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

Recent studies have shown that the use of membranes based on artificial nanoporous materials can be effective for desalination and decontamination of water, separation of ions and gases as well as for solutions to other related problems. Before the expensive stages of synthesis and experimental testing, the search of the optimal dimensions and geometry of nanopores for the water desalination membranes can be done using computer-aided design. In the present study, we propose and examine the assumption that rectangular nanopores with a high aspect ratio would demonstrate excellent properties in terms of water permeation rate and ion rejection. Using the non-equilibrium molecular dynamic simulations, the properties of promising hexagonal boron nitride (h-BN) membranes with rectangular nanopores were predicted. It has been found that not only the nanopore width but also its design (“armchair” or “zigzag”) determines the permeability and ion selectivity of the h-BN-based membrane. The results show that membranes with a zigzag-like design of nanopores of ~6.5 Å width and the armchair-like nanopores of ~7.5 Å width possess better efficiency compared with other considered geometries. Moreover, the estimated efficiency of these membranes is higher than that of any commercial membranes and many other previously studied single-layer model membranes with other designs of the nanopores.

Original languageEnglish
Article number5256
Pages (from-to)1-12
Number of pages12
JournalMaterials
Volume13
Issue number22
DOIs
Publication statusPublished - 2 Nov 2020

Keywords

  • Computer-aided design
  • Desalination
  • Hexagonal boron nitride
  • Ion rejection
  • Molecular dynamics
  • Nanoporous membrane
  • Separation
  • Slit-shaped nanopore

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