Translocation dynamics of freely jointed Lennard-Jones chains into adsorbing pores

Christopher J. Rasmussen, Aleksey Vishnyakov, Alexander V. Neimark

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19 Scopus citations

Abstract

Polymer translocation into adsorbing nanopores is studied by using the Fokker-Planck equation of chain diffusion along the energy landscape calculated with Monte Carlo simulations using the incremental gauge cell method. The free energy profile of a translocating chain was found by combining two independent sub-chains, one free but tethered to a hard wall, and the other tethered inside an adsorbing pore. Translocation dynamics were revealed by application of the Fokker-Planck equation for normal diffusion. Adsorption of polymer chains into nanopores involves a competition of attractive adsorption and repulsive steric hindrance contributions to the free energy. Translocation times fell into two regimes depending on the strength of the adsorbing pore. In addition, we found a non-monotonic dependence of translocation times with increasing adsorption strength, with sharp peak associated with local free energy minima along the translocation coordinate.

Original languageEnglish (US)
Article number144903
JournalJournal of Chemical Physics
Volume137
Issue number14
DOIs
StatePublished - Oct 14 2012

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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