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<p>The transport of molecules across grafted polymer films presents fundamental challenges and is practically important. Such layers can protect surfaces against chemical and biological contaminants. The diffusion of molecules toward the surface defines contamination, while the diffusion away corresponds to decontamination. We analyze these processes using classical Density Functional Theory (c-DFT) and a Smoluchowski-type equation describing the diffusion in an external field. The c-DFT is used to calculate the potential of mean force (PMF) for a contaminant molecule in a polymer layer. The PMF is then introduced into the Smoluchowski equation which is solved to obtain the molecular migration.</p> Graphical abstract <p></p>

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Molecular interactions effects on the transport of small molecules in polymer layers attached to surfaces

  • 期刊论文

  • 发表日期：

    2025年5月19日

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  • Arianna Serrano,
  • Laura J. D. Frink,
  • Frank van Swol,
  • Anthony Malanoski,
  • Dimiter N. Petsev

摘要

The transport of molecules across grafted polymer films presents fundamental challenges and is practically important. Such layers can protect surfaces against chemical and biological contaminants. The diffusion of molecules toward the surface defines contamination, while the diffusion away corresponds to decontamination. We analyze these processes using classical Density Functional Theory (c-DFT) and a Smoluchowski-type equation describing the diffusion in an external field. The c-DFT is used to calculate the potential of mean force (PMF) for a contaminant molecule in a polymer layer. The PMF is then introduced into the Smoluchowski equation which is solved to obtain the molecular migration.

Graphical abstract