Dynamical properties of the soft sticky dipole-quadrupole-octupole water model: a molecular dynamics study.

The dynamical properties of the soft sticky dipole-quadrupole-octupole (SSDQO) water model using SPC/E moments are calculated utilizing molecular dynamics simulations. This new potential for liquid water describes the water-water interactions by a Lennard-Jones term and a sticky potential, which is an approximate moment expansion with point dipole, quadrupole, and octupole moments, and reproduces radial distribution functions of pure liquid water using the moments of SPC/E [Ichiye and Tan, J. Chem. Phys. 124, 134504 (2006)]. The forces and torques of SSDQO water for the dipole-quadrupole, quadrupole-quadrupole, and dipole-octupole interactions are derived here. The simulations are carried out at 298 K in the microcanonical ensemble employing the Ewald method for the long-range dipole-dipole interactions. Here, various dynamical properties associated with translational and rotational motions of SSDQO water using the moments of SPC/E (SSDQO:SPC/E) water are compared with the results from SPC/E and also experiment. The self-diffusion coefficient of SSDQO:SPC/E water is found to be in excellent agreement with both SPC/E and experiment whereas the single particle orientational relaxation time for dipole vector is better than SPC/E water but it is somewhat smaller than experiment. The dielectric constant of SSDQO:SPC/E is essentially identical to SPC/E, and both are slightly lower than experiment. Also, molecular dynamics simulations of the SSDQO water model are found to be about twice as fast as three-site models such as SPC/E.

[1]  Amalendu Chandra,et al.  Dynamical properties of the soft sticky dipole model of water: Molecular dynamics simulations , 1999 .

[2]  B. Brooks,et al.  Temperature dependence of diffusion properties of soft sticky dipole water , 2006 .

[3]  T. Straatsma,et al.  THE MISSING TERM IN EFFECTIVE PAIR POTENTIALS , 1987 .

[4]  J. Leyte,et al.  On the single-molecule dynamics of water from proton, deuterium and oxygen-17 nuclear magnetic relaxation , 1985 .

[5]  Michiel Sprik,et al.  A polarizable model for water using distributed charge sites , 1988 .

[6]  B. Brooks,et al.  A temperature of maximum density in soft sticky dipole water , 2003 .

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

[8]  M. Alderton,et al.  Explicit formulae for the electrostatic energy, forces and torques between a pair of molecules of arbitrary symmetry , 1984 .

[9]  I. R. Mcdonald,et al.  Theory of simple liquids , 1998 .

[10]  G. Patey,et al.  Fluids of polarizable hard spheres with dipoles and tetrahedral quadrupoles Integral equation results with application to liquid water , 1982 .

[11]  Andrés Aguado,et al.  Ewald summation of electrostatic multipole interactions up to the quadrupolar level , 2003 .

[12]  Dusan Bratko,et al.  TOWARDS AN ANALYTICAL MODEL OF WATER : THE OCTUPOLAR MODEL , 1995 .

[13]  Yi Liu,et al.  The static dielectric constant of the soft sticky dipole model of liquid water: Monte Carlo simulation , 1996 .

[14]  J. Leyte,et al.  Dynamic behavior and some of the molecular properties of water molecules in pure water and in magnesium chloride solutions , 1987 .

[15]  C. Vega,et al.  A general purpose model for the condensed phases of water: TIP4P/2005. , 2005, The Journal of chemical physics.

[16]  Dusan Bratko,et al.  A simple model for the intermolecular potential of water , 1985 .

[17]  M. Sansom,et al.  Water in channel-like cavities: structure and dynamics. , 1996, Biophysical journal.

[18]  A. Tani,et al.  A molecular dynamics study of the TIP4P model of water , 1985 .

[19]  H. Berendsen,et al.  A systematic study of water models for molecular simulation: Derivation of water models optimized for use with a reaction field , 1998 .

[20]  L. Degrève,et al.  The Yukagua model of water , 1999 .

[21]  R. C. Weast.  CRC Handbook of Chemistry and Physics , 1973 .

[22]  G. Patey,et al.  On the molecular theory of aqueous electrolyte solutions. II. Structural and thermodynamic properties of different models at infinite dilution , 1988 .

[23]  K. Krynicki.  Proton spin-lattice relaxation in pure water between 0°C and 100°C , 1966 .

[24]  Peter A. Kollman,et al.  Implementation of nonadditive intermolecular potentials by use of molecular dynamics: development of a water-water potential and water-ion cluster interactions , 1990 .

[25]  Michael W. Mahoney,et al.  A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions , 2000 .

[26]  L. Dang,et al.  The nonadditive intermolecular potential for water revised , 1992 .

[27]  H. Berendsen,et al.  Interaction Models for Water in Relation to Protein Hydration , 1981 .

[28]  T. Ichiye,et al.  Study of multipole contributions to the structure of water around ions in solution using the soft sticky dipole-quadrupole-octupole (SSDQO) model of water. , 2006, The Journal of chemical physics.

[29]  B. Halle,et al.  Interpretation of magnetic resonance data from water nuclei in heterogeneous systems , 1981 .

[30]  J. Leyte,et al.  The intramolecular OH bond length of water in a concentrated poly(ethyleneoxide) solution. An NMR relaxation study , 1993 .

[31]  S. Yip,et al.  Molecular dynamics simulation of dielectric properties of water , 1987 .

[32]  Aatto Laaksonen,et al.  Concentration Effects in Aqueous NaCl Solutions. A Molecular Dynamics Simulation , 1996 .

[33]  Toshiko Ichiye,et al.  Soft Sticky Dipole Potential for Liquid Water: A New Model , 1996 .

[34]  R. Ludwig.  NMR relaxation studies in water-alcohol mixtures: the water-rich region , 1995 .

[35]  Steven J. Stuart,et al.  Dynamical fluctuating charge force fields: Application to liquid water , 1994 .

[36]  Toshiko Ichiye,et al.  Soft sticky dipole-quadrupole-octupole potential energy function for liquid water: an approximate moment expansion. , 2006, The Journal of chemical physics.

[37]  Kari Laasonen,et al.  ‘‘Ab initio’’ liquid water , 1993 .

[38]  Michael L. Klein,et al.  Effective pair potentials and the properties of water , 1989 .

[39]  W. L. Jorgensen.  Quantum and statistical mechanical studies of liquids. 10. Transferable intermolecular potential functions for water, alcohols, and ethers. Application to liquid water , 2002 .

[40]  G. Patey,et al.  On the molecular theory of aqueous electrolyte solutions. I. The solution of the RHNC approximation for models at finite concentration , 1988 .

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

[42]  Greg L. Hura,et al.  Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew. , 2004, The Journal of chemical physics.

[43]  Michele Parrinello,et al.  Structural, electronic, and bonding properties of liquid water from first principles , 1999 .

[44]  Gregory A. Voth,et al.  A quantum model for water: Equilibrium and dynamical properties , 1997 .

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

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

[47]  L. Degrève,et al.  Analytic potential for water: a Monte Carlo study , 1996 .

[48]  Michael W. Mahoney,et al.  Diffusion constant of the TIP5P model of liquid water , 2001 .

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