Abstract
Extensive ab initio simulations of ice-water basal interface at seven temperatures in the range 250--400 K were performed in NVT and NPT ensembles with a collection of 389 water molecules in order to estimate the melting point of ice from direct liquid-solid two-phase coexistence. Density functional theory with the BLYP (Becke-Lee-Yang-Parr) exchange-correlation functional and the D3 dispersion correction were used in the expression of total energy. Analysis of density profiles and the evolution of the total potential, or Kohn-Sham plus D3, energy in the simulations at different temperatures resulted in an estimate for melting temperature of ice of 325 K.
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