Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
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TY - JOUR
T1 - Direct calculation of solid-liquid interfacial free energy for molecular systems
T2 - TIP4P ice-water interface
AU - Handel, Richard
AU - Davidchack, Ruslan L.
AU - Anwar, Jamshed
AU - Brukhno, Andrey
PY - 2008/1/25
Y1 - 2008/1/25
N2 - 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.
AB - 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.
KW - NUCLEATION
KW - H2O
KW - CRYSTALS
KW - GROWTH
KW - POTENTIALS
KW - DYNAMICS
KW - HEXAGONAL ICE
KW - SIMULATION
UR - http://www.scopus.com/inward/record.url?scp=38549124944&partnerID=8YFLogxK
U2 - 10.1103/PhysRevLett.100.036104
DO - 10.1103/PhysRevLett.100.036104
M3 - Journal article
VL - 100
JO - Physical review letters
JF - Physical review letters
SN - 0031-9007
IS - 3
M1 - 036104
ER -