Reaction field simulation of water

Two molecular dynamics simulations of 216 molecules interacting by the ST2 water potential were carried out. Apart from technical improvements, the first simulation was identical to that reported by Stillinger and Rahman [4]. In the second, however, the reaction field method was applied and the influence of long range interactions was carefully studied. 7500 time steps (= 7·5 ps) were generated. The temperature given by the average kinetic energy was 120°C. The atom-atom pair correlation functions and the average dipole energy are rather insensitive to the reaction field. The average cosine between two molecular dipoles, however, is strongly influenced and corresponding curves are of different sign in the second and third coordination shell. For the integral of the average cosine, namely the Kirkwood g-factor g K, the situation is even worse : Large errors occur if the long range interactions are neglected. On the other hand, a convergence of g K was achieved by the inclusion of the reaction field. The pr...

[1]  Anthony J. C. Ladd,et al.  Monte-Carlo simulation of water , 1977 .

[2]  Othmar Steinhauser,et al.  Single particle dynamics of liquid carbon disulfide , 1981 .

[3]  Bruce J. Berne,et al.  A Monte Carlo study of structural and thermodynamic properties of water: dependence on the system size and on the boundary conditions , 1980 .

[4]  William Fuller Brown,et al.  Theory of electric polarisation , 1952 .

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

[6]  W. Heisenberg.  Zur Theorie des Ferromagnetismus , 1928 .

[7]  O. Steinhauser,et al.  Invariant expansion coefficients of the molecular pair correlation function of ZX4‐systems , 1981 .

[8]  M. Uematsu,et al.  The Static Dielectric Constant of Water at High Pressures and Temperatures to 500 MPa and 550°C , 1980 .

[9]  G. Ciccotti,et al.  Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: Molecular Dynamics of n-Alkanes , 1977 .

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

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

[12]  Graham Hills,et al.  The computer simulation of polar liquids , 1979 .

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

[14]  D. Adams.  Computer simulation of highly polar liquids: The hard sphere plus point dipole potential , 1980 .

[15]  J. A. Barker,et al.  Monte Carlo studies of the dielectric properties of water-like models , 1973 .

[16]  D. Adams,et al.  Static dielectric properties of the Stockmayer fluid from computer simulation , 1981 .

[17]  R. Watts.  Electric polarisation of water: Monte Carlo studies , 1981 .

[18]  M. Neumann,et al.  The influence of boundary conditions used in machine simulations on the structure of polar systems , 1980 .

[19]  A. Maradudin,et al.  Theory of dielectrics , 1949 .

[20]  F. Stillinger,et al.  Molecular Dynamics Study of Liquid Water , 1971 .

[21]  L. Rosenfeld,et al.  Theory of electrons , 1951 .