The quest for the structure of water and aqueous solutions

During the past 25 years neutron diffraction has made a major contribution to understanding the microscopic structure of water and aqueous solutions. By performing isotope substitution on specific atomic sites, it is possible to develop a comprehensive picture of the way water molecules organize themselves around the ions and molecules which dissolve in or mix with water. The resulting data provide a sensitive, sometimes controversial, test of existing theories of the aqueous systems, which due to their complexity at the microscopic level, can normally only be derived using computer simulation techniques. This paper reviews some of the recent achievements in the field of neutron diffraction from aqueous systems and suggests how future experiments might be interpreted with the aid of computer simulation techniques.

[1]  Soper,et al.  Hydration of methanol in aqueous solution. , 1993, Physical review letters.

[2]  A. Soper,et al.  The structure of liquid hydrogen chloride , 1981 .

[3]  A. Kalinichev,et al.  Hydrogen Bonding in Supercritical Water. 1. Experimental Results , 1995 .

[4]  B. Guillot,et al.  A computer simulation study of the liquid–vapor coexistence curve of water , 1993 .

[5]  R. Silver,et al.  Hydrogen-hydrogen pair correlation function in liquid water , 1982 .

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

[7]  W. Howells,et al.  The structure of aqueous solutions , 1973 .

[8]  Alan K. Soper,et al.  Bridge over troubled water: the apparent discrepancy between simulated and experimental non-ambient water structure , 1996 .

[9]  M. Sampoli,et al.  Parameterizing a polarizable intermolecular potential for water , 1995 .

[10]  A. Soper Orientational correlation function for molecular liquids: The case of liquid water , 1994 .

[11]  Alan K. Soper,et al.  Site–site pair correlation functions of water from 25 to 400 °C: Revised analysis of new and old diffraction data , 1997 .

[12]  A. Soper,et al.  Orientation of Water Molecules around Small Polar and Nonpolar Groups in Solution: A Neutron Diffraction and Computer Simulation Study , 1996 .

[13]  A. Soper,et al.  Effect of high salt concentrations on water structure , 1995, Nature.

[14]  Andreani,et al.  Reconstruction of the orientational pair-correlation function from neutron-diffraction data: The case of liquid hydrogen iodide. , 1993, Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics.

[15]  G. Hummer,et al.  Computer simulation of aqueous Na-Cl electrolytes , 1994 .

[16]  J. Enderby,et al.  The structure of an aqueous solution of nickel chloride , 1983, Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences.

[17]  P. A. Egelstaff,et al.  The partial structure factors of liquid Cu-Sn , 1966 .

[18]  O. Steinhauser,et al.  Computer simulation as a tool to analyze neutron scattering experiments: water at supercritical temperatures , 1994 .

[19]  A. Soper,et al.  A neutron diffraction study of hydration effects in aqueous solutions , 1977 .

[20]  Alan K. Soper,et al.  Empirical potential Monte Carlo simulation of fluid structure , 1996 .

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

[22]  M. Parrinello,et al.  Properties of supercritical water: an ab initio simulation , 1994 .

[23]  G. W. Neilson,et al.  Neutron scattering studies of aqua-ions , 1990 .

[24]  R. L. McGreevy,et al.  Reverse Monte Carlo Simulation: A New Technique for the Determination of Disordered Structures , 1988 .

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

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

[27]  A. Soper,et al.  The interatomic structure of water at supercritical temperatures , 1993, Nature.

[28]  J. Morgan A X-Ray Analysis of the Structure of Water. , 1938 .