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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.
| Content Provider | Semantic Scholar |
|---|---|
| Author | Yoo, Soohaeng Zeng, Xiao Cheng Xantheas, Sotiris S. |
| Copyright Year | 2009 |
| 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. |
| Starting Page | 221102 |
| Ending Page | 221102 |
| Page Count | 1 |
| File Format | PDF HTM / HTML |
| DOI | 10.1063/1.3153871 |
| Alternate Webpage(s) | http://digitalcommons.unl.edu/cgi/viewcontent.cgi?article=1099&context=chemzeng |
| PubMed reference number | 19530755 |
| Alternate Webpage(s) | https://doi.org/10.1063/1.3153871 |
| Volume Number | 130 |
| Issue Number | 22 |
| Journal | The Journal of chemical physics |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |