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 - Ice I-h-water interfacial free energy of simple water models with full electrostatic interactions
AU - Davidchack, Ruslan L.
AU - Handal, Richard
AU - Anwar, Jamshed
AU - Brukhno, Andrey V.
PY - 2012/7
Y1 - 2012/7
N2 - We employ the cleaving approach to calculate directly the ice I-h-water interfacial free energy for the simple models of water, TIP4P, TIP4P-Ew, and TIP5P-E, with full electrostatic interactions evaluated via the Ewald sums. The results are in good agreement with experimental values, but lower than previously obtained for TIP4P-Ew and TIP5P-E by indirect methods. We calculate the interfacial free energies for basal, prism, and {11 (2) over bar0} interfaces and find that the anisotropy of the TIP5P-E model is different from that of the TIP4P models. The effect of including full electrostatic interactions is determined to be smaller than 10% compared to the water models with damped Coulomb interactions, which indicates that the value of the ice-water interfacial free energy is determined predominantly by the short-range packing interaction between water molecules. We also observe a strong linear correlation between the interfacial free energy and the melting temperature of different water models.
AB - We employ the cleaving approach to calculate directly the ice I-h-water interfacial free energy for the simple models of water, TIP4P, TIP4P-Ew, and TIP5P-E, with full electrostatic interactions evaluated via the Ewald sums. The results are in good agreement with experimental values, but lower than previously obtained for TIP4P-Ew and TIP5P-E by indirect methods. We calculate the interfacial free energies for basal, prism, and {11 (2) over bar0} interfaces and find that the anisotropy of the TIP5P-E model is different from that of the TIP4P models. The effect of including full electrostatic interactions is determined to be smaller than 10% compared to the water models with damped Coulomb interactions, which indicates that the value of the ice-water interfacial free energy is determined predominantly by the short-range packing interaction between water molecules. We also observe a strong linear correlation between the interfacial free energy and the melting temperature of different water models.
KW - SYSTEMS
KW - LIQUID WATER
KW - SIMULATIONS
KW - H2O
KW - EQUILIBRIUM
KW - MOLECULAR-DYNAMICS
U2 - 10.1021/ct300193e
DO - 10.1021/ct300193e
M3 - Journal article
VL - 8
SP - 2383
EP - 2390
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
SN - 1549-9618
IS - 7
ER -