화학공학소재연구정보센터
Journal of Physical Chemistry B, Vol.119, No.29, 9244-9253, 2015
Disordered Atom Molecular Potential for Water Parameterized against Neutron Diffraction Data. Application to the Structure of Ice Ih
A disordered atom :molecular potential (DAMP)-for water is described that accurately accounts for the observed neutron interference differential scattering cross sections for light water, heavy water, and two different mixtures of these liquids (x = 0.5 and x = 0.64, where x is the mole fraction of light water in the mixtures) at T = 283 K. This potential, when used in a NVT Monte Carlo computer simulation, produces, an intermoletular pressure of similar to 0 kbar and a configurational energy of approximately -50 kJ/rnol, close to the values found in the ambient liquid at this temperature. The same potential is,used as the reference potential in an empirical potential structure refinement of ice diffraction data at T = 258 K measured at the same time:as the water data and under the same conditions. particularly intriguing is the finding that the O...O-H- angle in ice, which would be 0 degrees for a linear hydrogen bond, is actually more disordered in ice than in the liquid. A rationalization of these findings is presented. It remains to be seen whether this potential has any value other than simply as a description of the ambient liquid structure.