Transport properties of water at functionalized molecular interfaces

Jun Feng, Ka Yiu Wong, Kippi Dyer, B. Montgomery Pettitt

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6 Scopus citations

Abstract

Understanding transport properties of solvent such as diffusion and viscosity at interfaces with biomacromolecules and hard materials is of fundamental importance to both biology and biotechnology. Our study utilizes equilibrium molecular dynamics simulations to calculate solvent transport properties at a model peptide and microarray surface. Both diffusion and selected components of viscosity are considered. Solvent diffusion is found to be affected near the peptide and surface. The stress-stress correlation function of solvent near the hard surface exhibits long time memory. Both diffusion and viscosity are shown to be closely correlated with the density distribution function of water along the microarray surface.

Original languageEnglish (US)
Article number125102
JournalJournal of Chemical Physics
Volume131
Issue number12
DOIs
StatePublished - Oct 8 2009

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ASJC Scopus subject areas

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

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