Structure and dynamics of liquid water between plates

Using the recently developed SPC‐FP water model (simple point charge model with flexible bonds and polarization) and the molecular dynamics method, we investigate the structure and properties of liquid water between two rigid plates. In one case the plates are neutral and in the other the plates are electrically charged. In both cases substantial differences from bulk state water are found, structurally and dynamically. We observe some anomalies compared with normal liquids and attribute these to the breakage of hydrogen bonds under the influence of the solid–liquid interface. Adding an external torque enhances such breakage through the attempted alignment of the water molecules. A combination of these two contributions determines the resultant dynamical behavior of water between charged plates. The information obtained from this work should be helpful in the understanding of ‘‘hydrophobic effects’’ in aqueous solutions. The behavior of water near large polar or nonpolar molecular solutes is also revealed...

[1]  G. W. Robinson,et al.  Chemically stiff water: Ions, surfaces, pores, bubbles and biology , 1989 .

[2]  B. Jönsson.  Monte carlo simulations of liquid water between two rigid walls , 1981 .

[3]  Martin Neumann,et al.  Consistent calculation of the static and frequency-dependent dielectric constant in computer simulations , 1984 .

[4]  F. Abraham,et al.  The interfacial density profile of a Lennard‐Jones fluid in contact with a (100) Lennard‐Jones wall and its relationship to idealized fluid/wall systems: A Monte Carlo simulation , 1978 .

[5]  M. Neumann.  The dielectric constant of water. Computer simulations with the MCY potential , 1985 .

[6]  H. A. Resing.  NMR relaxation of adsorbed molecules with emphasis on adsorbed water , 1972 .

[7]  I. Snook,et al.  Solvation forces in simple dense fluids. I , 1980 .

[8]  W. S. Benedict,et al.  Rotation‐Vibration Spectra of Deuterated Water Vapor , 1956 .

[9]  O. Matsuoka,et al.  CI study of the water dimer potential surface , 1976 .

[10]  G. W. Robinson,et al.  Structure and properties of liquid carbon disulphide between charged plates , 1989 .

[11]  M. Marchesi.  Molecular dynamics simulation of liquid water between two walls , 1983 .

[12]  Walter Kauzmann,et al.  The Structure and Properties of Water , 1969 .

[13]  D. Ives,et al.  Structure and properties of water , 1968 .

[14]  J. Andrew McCammon,et al.  The structure of liquid water at an extended hydrophobic surface , 1984 .

[15]  W. L. Jorgensen,et al.  Comparison of simple potential functions for simulating liquid water , 1983 .

[16]  F. Parak.  Correlation of protein dynamics with water mobility: Mössbauer spectroscopy and microwave absorption methods. , 1986, Methods in enzymology.

[17]  G. W. Robinson,et al.  Molecular dynamics study of liquid carbon monoxide , 1989 .

[18]  A. Laaksonen,et al.  Molecular dynamics simulation of double helix Z-DNA in solution , 1989 .

[19]  R. Zwanzig.  On the relation between self-diffusion and viscosity of liquids , 1983 .

[20]  J. Andrew McCammon,et al.  Computer Simulation and the Design of New Biological Molecules , 1986 .

[21]  V. Gubanov,et al.  Interaction of gases with solid surfaces , 1988 .

[22]  Rahman,et al.  Molecular-dynamics study of atomic motions in water. , 1985, Physical review. B, Condensed matter.

[23]  J. Banavar,et al.  Computer Simulation of Liquids , 1988 .

[24]  R. O. Watts,et al.  Monte Carlo studies of liquid water , 1974 .

[25]  J. Magda,et al.  Molecular dynamics of narrow, liquid‐filled pores , 1985 .

[26]  W. L. Jorgensen.  Revised TIPS for simulations of liquid water and aqueous solutions , 1982 .

[27]  Bo Jönsson,et al.  Molecular dynamics simulations of a sodium octanoate micelle in aqueous solution , 1986 .

[28]  O. Steinhauser,et al.  On the calculation of the frequency-dependent dielectric constant in computer simulations , 1983 .

[29]  W. Steele.  The interaction of gases with solid surfaces , 1974 .

[30]  G. W. Robinson,et al.  Structure and properties of liquid carbon disulphide near extended surfaces , 1989 .

[31]  Felix Franks,et al.  Water:A Comprehensive Treatise , 1972 .

[32]  G. W. Robinson,et al.  Nonequilibrium computer simulation of a salt solution , 1990 .

[33]  C. Croxton.  Molecular orientation and interfacial properties of liquid water , 1981 .

[34]  H. Boutin,et al.  Low‐Frequency Motions of H2O Molecules in Natrolite , 1963 .

[35]  C. W. Gear,et al.  Numerical initial value problem~ in ordinary differential eqttations , 1971 .

[36]  F. Stillinger,et al.  Improved simulation of liquid water by molecular dynamics , 1974 .

[37]  E Westhof,et al.  Water: an integral part of nucleic acid structure. , 1988, Annual review of biophysics and biophysical chemistry.

[38]  D. Nicholson,et al.  Studies of high density water films by computer simulation , 1985 .