Computational studies of pressure, temperature, and surface effects on the structure and thermodynamics of confined water

N. Giovambattista, P. J. Rossky, P. G. Debenedetti

Research output: Contribution to journalReview articlepeer-review

126 Scopus citations

Abstract

The behavior of water confined on nanometer length scales is important in a diverse set of technical and scientific contexts, ranging from the performance of fuel cells and biological molecular machines to the design of self-assembling nanoscale materials. Here, we review recent insights into the structure and thermodynamics of confined water that have been elucidated primarily by computer simulation studies. We emphasize investigations in which interfacial chemistry and molecular topography are varied systematically and in which a wide range of thermodynamic conditions of temperature and pressure are explored. We consider homogeneous interfaces ranging from the simplest hard wall to chemically realistic, but structurally ideal, hydrophobic and hydrophilic surfaces, and the continuous scale of surface polarity is investigated. Features associated with interface heterogeneities arising from chemical patterning or from the natural characteristics of protein surfaces are discussed. Finally, we provide our thoughts on important directions for further studies. ©

Original languageEnglish (US)
Pages (from-to)179-200
Number of pages22
JournalAnnual Review of Physical Chemistry
Volume63
DOIs
StatePublished - May 2012

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • Physical and Theoretical Chemistry

Keywords

  • Capillary evaporation
  • Heterogeneous surfaces
  • Hydrophilic surfaces
  • Hydrophobic surfaces
  • Molecular simulations
  • Nanofluidics
  • Patchy surfaces
  • Protein surfaces
  • Thermodynamics
  • Water phase behavior

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