A study to improve the van der Waals component of the interaction in water clusters

A portable model potential, representing the intermolecular interaction of water as a combination of a few effective components given in terms of the polarizability and dipole moment values of the molecular partners, is here proposed as a building block of the force field of water clusters in molecular dynamics simulations. In this spirit, here, we discuss the key properties of the model potential and its application to water dimers, trimers and tetramers with the purpose of extrapolating the results to very large clusters mimicking the liquid phase. The suitability of the model potential for dynamics investigations is checked by comparing on one hand the value of the second virial coefficient calculated for the gaseous dimer with experimental data measured over a wide range of temperature (273–3000 K) and, on the other hand, the calculated radial distribution functions and density with those obtained from experiments performed using liquid water.

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

[2]  W. V. Gunsteren,et al.  Force field parametrization by weak coupling. Re-engineering SPC water , 1995 .

[3]  Fernando Pirani,et al.  Experimental benchmarks and phenomenology of interatomic forces: open-shell and electronic anisotropy effects , 2006 .

[4]  A. Buckingham.  Permanent and Induced Molecular Moments and Long‐Range Intermolecular Forces , 2007 .

[5]  Gregory S. Tschumper,et al.  Anchoring the potential energy surface of the cyclic water trimer. , 2004, The Journal of chemical physics.

[6]  Krzysztof Szalewicz,et al.  Predictions of the Properties of Water from First Principles , 2007, Science.

[7]  A. Stone,et al.  Towards an accurate intermolecular potential for water , 1992 .

[8]  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 .

[9]  Matthew L. Leininger,et al.  Anchoring the water dimer potential energy surface with explicitly correlated computations and focal point analyses , 2002 .

[10]  D. C. Clary,et al.  The Water Dipole Moment in Water Clusters , 1997, Science.

[11]  G. Karlström,et al.  Intermolecular vibrations of the water trimer, a matrix isolation study. , 2005, The journal of physical chemistry. A.

[12]  K. Szalewicz,et al.  Ab initio three-body interactions for water. II. Effects on structure and energetics of liquid , 2003 .

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

[14]  Eric W. Lemmon,et al.  Correlation for the Second Virial Coefficient of Water , 2004 .

[15]  K. Szalewicz,et al.  Pair potential for water from symmetry-adapted perturbation theory , 1997 .

[16]  Fernando Pirani,et al.  Molecular-beam study of the water-helium system: features of the isotropic component of the intermolecular interaction and a critical test for the available potential-energy surfaces. , 2005, The Journal of chemical physics.

[17]  Keiji Morokuma,et al.  Molecular Orbital Studies of Hydrogen Bonds. III. C=O···H–O Hydrogen Bond in H2CO···H2O and H2CO···2H2O , 1971 .

[18]  Stefano Falcinelli,et al.  Interaction components in the hydrogen halide dications , 2007 .

[19]  Michael L. Klein,et al.  Intermolecular potential functions and the properties of water , 1982 .

[20]  B. Braams,et al.  Ab initio potential energy and dipole moment surfaces of (H2O)2. , 2006, The journal of physical chemistry. A.

[21]  Wim Klopper,et al.  Computational determination of equilibrium geometry and dissociation energy of the water dimer , 2000 .

[22]  Antonio Laganà,et al.  Small Water Clusters: The Cases of Rare Gas-Water, Alkali Ion-Water and Water Dimer , 2008, ICCSA.

[23]  Sotiris S. Xantheas,et al.  The parametrization of a Thole-type all-atom polarizable water model from first principles and its application to the study of water clusters (n=2–21) and the phonon spectrum of ice Ih , 1999 .

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

[25]  Alan K. Soper,et al.  The radial distribution functions of water and ice from 220 to 673 K and at pressures up to 400 MPa , 2000 .

[26]  J. Finney.  The water molecule and its interactions: the interaction between theory, modelling, and experiment , 2001 .

[27]  Antonio Laganà,et al.  A Molecular Dynamics Study of Zirconium Phosphate Membranes , 2007, ICCSA.

[28]  G. Groenenboom,et al.  Interaction potential for water dimer from symmetry-adapted perturbation theory based on density functional description of monomers. , 2006, The Journal of chemical physics.

[29]  Richard J. Saykally,et al.  Terahertz Laser Vibration−Rotation Tunneling Spectroscopy and Dipole Moment of a Cage Form of the Water Hexamer , 1997 .

[30]  L. Nilsson,et al.  Structure and Dynamics of the TIP3P, SPC, and SPC/E Water Models at 298 K , 2001 .

[31]  Fernando Pirani,et al.  Atom–bond pairwise additive representation for intermolecular potential energy surfaces , 2004 .

[32]  G. Schenter.  The development of effective classical potentials and the quantum statistical mechanical second virial coefficient of water , 2002 .

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

[34]  M. Karplus,et al.  Simulation of activation free energies in molecular systems , 1996 .

[35]  Antonio Laganà,et al.  A Molecular Dynamics Study of Ion Permeability Through Molecular Pores , 2005, ICCSA.

[36]  K. Szalewicz,et al.  Effects of monomer geometry and basis set saturation on computed depth of water dimer potential , 1996 .

[37]  Robert J. Harrison,et al.  Development of transferable interaction models for water. II. Accurate energetics of the first few water clusters from first principles , 2002 .

[38]  G. Groenenboom,et al.  Water pair potential of near spectroscopic accuracy. I. Analysis of potential surface and virial coefficients , 2000 .

[39]  Fernando Pirani,et al.  Glory-scattering measurement of water-noble-gas interactions: the birth of the hydrogen bond. , 2005, Angewandte Chemie.

[40]  R. Saykally,et al.  Spectroscopic determination of the water pair potential. , 1999, Science.

[41]  K. Szalewicz,et al.  Ab initio three-body interactions for water. I. Potential and structure of water trimer , 2003 .

[42]  Bertrand Guillot,et al.  A reappraisal of what we have learnt during three decades of computer simulations on water , 2002 .