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 article

88 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 1 2012

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Computational studies of pressure, temperature, and surface effects on the structure and thermodynamics of confined water'. Together they form a unique fingerprint.

  • Cite this