Transport properties of water at functionalized molecular interfaces

Jun Feng, Ka Yiu Wong, Kippi Dyer, Bernard Pettitt

Research output: Contribution to journalArticle

6 Citations (Scopus)

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 - 2009
Externally publishedYes

Fingerprint

Transport properties
transport properties
Viscosity
Water
viscosity
Microarrays
water
peptides
Peptides
biotechnology
Molecular Dynamics Simulation
Biotechnology
biology
Probability density function
Distribution functions
density distribution
Molecular dynamics
distribution functions
molecular dynamics
Data storage equipment

ASJC Scopus subject areas

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

Cite this

Transport properties of water at functionalized molecular interfaces. / Feng, Jun; Wong, Ka Yiu; Dyer, Kippi; Pettitt, Bernard.

In: Journal of Chemical Physics, Vol. 131, No. 12, 125102, 2009.

Research output: Contribution to journalArticle

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