Partitioning of polymer chains in solution with a square channel: Lattice Monte Carlo simulations

Peter Cifra, Iwao Teraoka

Research output: Contribution to journalArticlepeer-review


Cubic lattice Monte Carlo simulation studies were conducted to examine the effect of confinement on dilute and non-dilute solutions of polymer chains in a channel with a square cross section. In dilute solutions, the partition coefficient Kc with channels of different widths d followed the scaling-law prediction, and was close to the square of the partition coefficient Ks with a slit of the same d. The chain with its bulk radius of gyration greater than ∼d/2 adopted a conformation extending along the channel and, with a decreasing channel width, the chain ends were forced to face outside. The chain conformation in broader channels was a compressed random coil. The Kc increased with an increasing polymer concentration φE in the exterior solution equilibrated with the channel. In a weak confinement, Kc closely followed Ks 2 of the same φE and d. The chains contracted at higher concentrations as they did in the bulk solutions. In a strong confinement, Kc was smaller than Ks 2 at the same φE in the semidilute regime, and, at higher concentrations, sharply increased to the value close to Ks 2.

Original languageEnglish (US)
Pages (from-to)2409-2415
Number of pages7
Issue number8
StatePublished - Feb 18 2002


  • Confinement
  • Partitioning
  • Semidilute solution

ASJC Scopus subject areas

  • Organic Chemistry
  • Polymers and Plastics
  • Materials Chemistry


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