Solid−Liquid Interfacial Free Energy of Water: A Molecular Dynamics Simulation Study
- 26 May 2007
- journal article
- Published by American Chemical Society (ACS) in Journal of Chemical Theory and Computation
- Vol. 3 (4), 1494-1498
- https://doi.org/10.1021/ct600345s
Abstract
The superheating-undercooling hysteresis method and molecular dynamics simulation [Luo et al. Phys. Rev. B2003, 68, 134206] were applied to estimate solid−liquid interfacial free energy (γ) of model water at ambient pressure. Two models of water were selected, the TIP4P-Ew and TIP5P-Ew, which are the improved TIP4P and TIP5P model (for the use with Ewald technique), respectively. The calculated γ at 1 bar is 37 mJ/m2 for TIP4P-Ew and 42 mJ/m2 for TIP5P-Ew, consistent with a previous direct MD simulation (39 mJ/m2), as well as within the range of measured values (25−44 mJ/m2).Keywords
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