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 -