Molecular Dynamics Study of Liquid Water

A sample of water, consisting of 216 rigid molecules at mass density 1 gm/cm3, has been simulated by computer using the molecular dynamics technique. The system evolves in time by the laws of classical dynamics, subject to an effective pair potential that incorporates the principal structural effects of many‐body interactions in real water. Both static structural properties and the kinetic behavior have been examined in considerable detail for a dynamics ``run'' at nominal temperature 34.3°C. In those few cases where direct comparisons with experiment can be made, agreement is moderately good; a simple energy rescaling of the potential (using the factor 1.06) however improves the closeness of agreement considerably. A sequence of stereoscopic pictures of the system's intermediate configurations reinforces conclusions inferred from the various ``run'' averages: (a) The liquid structure consists of a highly strained random hydrogen‐bond network which bears little structural resemblance to known aqueous crys...

[1]  Jules W. Moskowitz,et al.  Water Molecule Interactions , 1970 .

[2]  F. Stillinger.  Effective Pair Interactions in Liquids. Water , 1970 .

[3]  Robert Zwanzig,et al.  Theory of Dielectric Relaxation in Polar Liquids , 1970 .

[4]  J. Pople,et al.  Theory of Molecular Interactions. I. Molecular Orbital Studies of Water Polymers Using a Minimal Slater‐Type Basis , 1970 .

[5]  K. Morokuma,et al.  Molecular Orbital Studies of Hydrogen Bonds: Dimeric H2O with the Slater Minimal Basis Set , 1970 .

[6]  F. Stillinger,et al.  Hydrogen-bond energy nonadditivity in water☆ , 1970 .

[7]  J. Pople,et al.  Intermolecular energies of small water polymers , 1969 .

[8]  G. Diercksen.  SCF MO LCGO studies on hydrogen bondng. The water dimer , 1969 .

[9]  R. Parsons.  Hydrogen-Bonded Solvent Systems , 1969 .

[10]  P. Kollman,et al.  Theory of the Hydrogen Bond: Electronic Structure and Properties of the Water Dimer , 1969 .

[11]  H. A. Levy,et al.  Observed diffraction pattern and proposed models of liquid water. , 1969, Science.

[12]  F. Stillinger,et al.  Relation between local structure and thermodynamic properties in aqueous fluids , 1969 .

[13]  J. A. Barker,et al.  Structure of water; A Monte Carlo calculation , 1969 .

[14]  W. Kauzmann,et al.  The Structure and Properties of Water , 1969 .

[15]  K. Morokuma,et al.  Molecular‐Orbital Studies of Hydrogen Bonds. An Ab Initio Calculation for Dimeric H2O , 1968 .

[16]  G. Walrafen.  RAMAN SPECTRAL STUDIES OF HDO IN H$sub 2$O. , 1968 .

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

[18]  D. Ives,et al.  Structure of aqueous electrolyte solutions and the hydration of ions , 1965 .

[19]  P. A. Egelstaff.  Thermal Neutron Scattering , 1965 .

[20]  Aneesur Rahman,et al.  Correlations in the Motion of Atoms in Liquid Argon , 1964 .

[21]  H. A. Levy,et al.  The Structure of Water at Room Temperature , 1962 .

[22]  Harold A. Scheraga,et al.  Structure of Water and Hydrophobic Bonding in Proteins. I. A Model for the Thermodynamic Properties of Liquid Water , 1962 .

[23]  R. J. Elliott,et al.  Neutron Scattering from a Liquid on a Jump Diffusion Model , 1961 .

[24]  S. Brush.  Functional Integrals and Statistical Physics , 1961 .

[25]  B. Alder,et al.  Studies in Molecular Dynamics. II. Behavior of a Small Number of Elastic Spheres , 1960 .

[26]  K. S. Singwi,et al.  Diffusive Motions in Water and Cold Neutron Scattering , 1960 .

[27]  H. Palevsky,et al.  ATOMIC MOTIONS IN WATER BY SCATTERING OF COLD NEUTRONS , 1959 .

[28]  B. N. Brockhouse.  Diffusive Motions in Liquids and Neutron Scattering , 1959 .

[29]  W. Kauzmann.  Some factors in the interpretation of protein denaturation. , 1959, Advances in protein chemistry.

[30]  Henry S. Frank,et al.  Ion-solvent interaction. Structural aspects of ion-solvent interaction in aqueous solutions: a suggested picture of water structure , 1957 .

[31]  H. A. Levy,et al.  A single‐crystal neutron diffraction study of heavy ice , 1957 .

[32]  E. Grant,et al.  Dielectric Behavior of Water at Microwave Frequencies , 1957 .

[33]  L. Hove.  Correlations in Space and Time and Born Approximation Scattering in Systems of Interacting Particles , 1954 .

[34]  B. Alder,et al.  Dielectric Polarization and Structure of Polar Liquids under Pressure , 1953 .

[35]  N. Metropolis,et al.  Equation of State Calculations by Fast Computing Machines , 1953, Resonance.

[36]  J. G. Powles,et al.  Dielectric Relaxation and the Internal Field , 1953 .

[37]  J. S. Rowlinson,et al.  The lattice energy of ice and the second virial coefficient of water vapour , 1951 .

[38]  E. Purcell,et al.  Relaxation Effects in Nuclear Magnetic Resonance Absorption , 1948 .

[39]  J. Corner.  Intermolecular potentials in neon and argon , 1948 .

[40]  K. Cole,et al.  Dispersion and Absorption in Dielectrics I. Alternating Current Characteristics , 1941 .

[41]  J. Kirkwood.  The Dielectric Polarization of Polar Liquids , 1939 .

[42]  L. Pauling.  The Nature Of The Chemical Bond , 1939 .

[43]  L. Pauling.  The Structure and Entropy of Ice and of Other Crystals with Some Randomness of Atomic Arrangement , 1935 .

[44]  J. D. Bernal,et al.  A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions , 1933 .