Water–ice III interfacial free energy: A mold integration study using the TIP4P/Ice model
Abstract
In this work, we evaluate the interfacial free energy, γ, between ice III and liquid water along the coexistence line for the TIP4P/Ice model using the mold integration technique. The calculated γ values exceed 40 mJ/m2 across all the studied pressures. We observe a non-monotonic pressure dependence with a minimum appearing near 4000 bar, analogously to that observed for hexagonal ice at negative pressures. Furthermore, the interfacial free energy was determined for two different crystal planes at one pressure, revealing an anisotropy of less than 1%.
Article Details
Journal Info
The Journal of Chemical Physics
American Institute of Physics
Authors (5)
L. F. Sedano
Departamento Química Física I (Unidad Asociada de I+D+i al CSIC), Fac. Ciencias Químicas, Universidad Complutense de Madrid 1 , 28040 Madrid,
J. R. Espinosa
Departamento Química Física I (Unidad Asociada de I+D+i al CSIC), Fac. Ciencias Químicas, Universidad Complutense de Madrid 1 , 28040 Madrid,
A. R. Tejedor
Departamento Química Física I (Unidad Asociada de I+D+i al CSIC), Fac. Ciencias Químicas, Universidad Complutense de Madrid 1 , 28040 Madrid,
C. Vega
Departamento de Química Física, Universidad Complutense de Madrid 2 , 28040 Madrid,
E. G. Noya
Instituto de Química Física Blas Cabrera, Consejo Superior de Investigaciones Científicas (CSIC) 3 , Calle Serrano 119, 28006 Madrid,