Authors
Ruiyu Wang, Yunqian Zou, Richard C Remsing, Naomi O Ross, Michael L Klein, Vincenzo Carnevale, Eric Borguet
Publication date
2022/12/15
Journal
Journal of colloid and interface science
Volume
628
Pages
943-954
Publisher
Academic Press
Description
Hypothesis Understanding the microscopic driving force of water wetting is challenging and important for design of materials. The relations between structure, dynamics and hydrogen bonds of interfacial water can be investigated using molecular dynamics simulations. Experiments and simulations Contact angles at the alumina (0001) and (11 2‾ 0) surfaces are studied using both classical molecular dynamics simulations and experiments. To test the superhydrophilicity, the free energy cost of removing waters near the interfaces are calculated using the density fluctuations method. The strength of hydrogen bonds is determined by their lifetime and geometry. Findings Both surfaces are superhydrophilic and the (0001) surface is more hydrophilic. Interactions between surfaces and interfacial waters promote a templating effect whereby the latter are aligned in a pattern that follows the underlying lattice of the surfaces …
Total citations
2023202454
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