We have over 12,000 students, from over 100 countries, within one of the safest campuses in the UK


97% of Lancaster students go into work or further study within six months of graduating

Home > Research > Publications & Outputs > Direct calculation of solid-liquid interfacial ...
View graph of relations

« Back

Direct calculation of solid-liquid interfacial free energy for molecular systems: TIP4P ice-water interface

Research output: Contribution to journalJournal article


Article number036104
<mark>Journal publication date</mark>25/01/2008
<mark>Journal</mark>Physical review letters
Number of pages4
<mark>Original language</mark>English


By extending the cleaving method to molecular systems, we perform direct calculations of the ice Ih-water interfacial free energy for the TIP4P model. The values for the basal, prism, and {11 (2) over bar0} faces are 23.3 +/- 0.8 mJ m(-2), 23.6 +/- 1.0 mJ m(-2), and 24.7 +/- 0.8 mJ m(-2), respectively. The closeness of these values implies a minimal role of thermodynamic factors in the anisotropic growth of ice crystals. These results are about 20% lower than the best experimental estimates. However, the Turnbull coefficient is about 50% higher than for real water, indicating a possible limitation of the TIP4P model in describing freezing.