Phenol Molecular Sheets Woven by Water Cavities in Hydrophobic Slit Nanospaces

Piotr Kowalczyk, Marek Wiśniewski, Artur Deditius, Jerzy Włoch, Artur P. Terzyk, Wendell P. Ela, Katsumi Kaneko, Paul A. Webley, Alexander V. Neimark

Research output: Contribution to journalArticlepeer-review

1 Scopus citations


Despite extensive research over the last several decades, the microscopic characterization of topological phases of adsorbed phenol from aqueous solutions in carbon micropores (pore size < 2.0 nm), which are believed to exhibit a solid and quasi-solid character, has not been reported. Here, we present a combined experimental and molecular level study of phenol adsorption from neutral water solutions in graphitic carbon micropores. Theoretical and experimental results show high adsorption of phenol and negligible coadsorption of water in hydrophobic graphitic micropores (super-sieving effect). Graphic processing unit-accelerated molecular dynamics simulation of phenol adsorption from water solutions in a realistic model of carbon micropores reveal the formation of two-dimensional phenol crystals with a peculiar pattern of hydrophilic-hydrophobic stripes in 0.8 nm supermicropores. In wider micropores, disordered phenol assemblies with water clusters, linear chains, and cavities of various sizes are found. The highest surface density of phenol is computed in 1.8 nm supermicropores. The percolating water cluster spanning the entire pore space is found in 2.0 nm supermicropores. Our findings open the door for the design of better materials for purification of aqueous solutions from nonelectrolyte micropollution.

Original languageEnglish (US)
Pages (from-to)15150-15159
Number of pages10
Issue number50
StatePublished - Dec 18 2018

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Spectroscopy
  • Electrochemistry


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