화학공학소재연구정보센터
Journal of Crystal Growth, Vol.293, No.1, 78-85, 2006
The interface response function and melting point of the prism interface of ice I-h using a fluctuating charge model (TIP4P-FQ)
Molecular Dynamics simulations have been used to follow the rate of growth and recession of the prismatic surface of a hexagonal ice-water interface. The fluctuating charge, four-site transferable intermolecular potential model, TIP4P-FQ, was used at temperatures between 265 and 310K in a series of isobaric isothermal (NPT) Molecular Dynamics simulations. Using appropriate order parameters, an interface response function (IRF) that captures the speed of the moving interface as a function of temperature was constructed that covers the melting and growth of hexagonal ice. From the IRF (T-v = 0), the melting temperature was found to be 303 +/- 8 K and the maximum crystallization velocity was estimated to be 1 m/s at 260 K (a 14% undercooling, similar to that of other systems such as Si). Changing the Lennard-Jones a parameter from 3.159 to 3.173 angstrom, in line with a previous parameterization by Rick, reduces the melting temperature to 276 K. These values correspond well with experimental estimates given the relative simplicity of the model. (c) 2006 Elsevier B.V. All rights reserved.