The melting temperature (Tm) of ice Ih 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 (Ih) -liquid phase at constant pressures of P=2500 and 10 000 bar and a density ρ =1 g/ cm3, respectively. This suggests that ambient condition simulations at ρ =1 g/ cm3 will rather describe a supercooled state that is overstructured when compared to liquid water.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry