TY - JOUR
T1 - Computational studies of pressure, temperature, and surface effects on the structure and thermodynamics of confined water
AU - Giovambattista, N.
AU - Rossky, P. J.
AU - Debenedetti, P. G.
PY - 2012/5
Y1 - 2012/5
N2 - 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. ©
AB - 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. ©
KW - Capillary evaporation
KW - Heterogeneous surfaces
KW - Hydrophilic surfaces
KW - Hydrophobic surfaces
KW - Molecular simulations
KW - Nanofluidics
KW - Patchy surfaces
KW - Protein surfaces
KW - Thermodynamics
KW - Water phase behavior
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U2 - 10.1146/annurev-physchem-032811-112007
DO - 10.1146/annurev-physchem-032811-112007
M3 - Review article
C2 - 22475337
AN - SCOPUS:84859885229
SN - 0066-426X
VL - 63
SP - 179
EP - 200
JO - Annual Review of Physical Chemistry
JF - Annual Review of Physical Chemistry
ER -