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      On the phase diagram of water with density functional theory potentials: The melting temperature of ice I(h) with the Perdew-Burke-Ernzerhof and Becke-Lee-Yang-Parr functionals.

      The Journal of chemical physics
      Computer Simulation, Ice, Models, Chemical, Phase Transition, Pressure, Thermodynamics, Time Factors, Transition Temperature, Water, chemistry

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          Abstract

          The melting temperature (T(m)) of ice I(h) was determined from constant enthalpy and pressure (NPH) Born-Oppenheimer molecular dynamics simulations to be 417+/-3 K for the Perdew-Burke-Ernzerhof and 411+/-4 K for the Becke-Lee-Yang-Parr density functionals using a coexisting ice (I(h))-liquid phase at constant pressures of P=2500 and 10,000 bar and a density rho=1 g/cm(3), respectively. This suggests that ambient condition simulations at rho=1 g/cm(3) will rather describe a supercooled state that is overstructured when compared to liquid water.

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          Author and article information

          Journal
          19530755
          10.1063/1.3153871

          Chemistry
          Computer Simulation,Ice,Models, Chemical,Phase Transition,Pressure,Thermodynamics,Time Factors,Transition Temperature,Water,chemistry

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