Superhydrophilicity of $α$-alumina surfaces results from tight binding of interfacial waters to specific aluminols

Wang, Ruiyu; Zou, Yunqian; Remsing, Richard C.; Ross, Naomi O.; Klein, Michael L.; Carnevale, Vincenzo; Borguet, Eric

doi:10.1016/j.jcis.2022.07.164

Title: Superhydrophilicity of $$α$$-alumina surfaces results from tight binding of interfacial waters to specific aluminols

Journal Article · 29 July 2022 · Journal of Colloid and Interface Science

DOI: https://doi.org/10.1016/j.jcis.2022.07.164 · OSTI ID:2420227

Wang, Ruiyu ^[1]; Zou, Yunqian ^[2]; Remsing, Richard C. ^[3]; Ross, Naomi O. ^[2]; Klein, Michael L. ^[2]; Carnevale, Vincenzo ^[2]; Borguet, Eric ^[2]

Temple Univ., Philadelphia, PA (United States); OSTI
Temple Univ., Philadelphia, PA (United States)
Rutgers Univ., Piscataway, NJ (United States)

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. Here, contact angles at the alumina (0001) and ($$11\bar{2}0$$) 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. 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. Translational and rotational dynamics of interfacial water molecules are slower than in bulk water. Hydrogen bonds between water and both surfaces are asymmetric, water-to-aluminol ones are stronger than aluminol-to-water ones. Molecular dynamics simulations eliminate the impacts of surface contamination when measuring contact angles and the results reveal the microscopic origin of the macroscopic superhydrophilicity of alumina surfaces: strong water-to-aluminol hydrogen bonds.

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Research Organization:: Temple Univ., Philadelphia, PA (United States); Univ. of California, Oakland, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-05CH11231; SC0012575

OSTI ID:: 2420227

Journal Information:: Journal of Colloid and Interface Science, Journal Name: Journal of Colloid and Interface Science Journal Issue: Part A Vol. 628; ISSN 0021-9797

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Alumina
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Molecular Dynamics Simulation
Water
Wetting

Title: Superhydrophilicity of $$α$$-alumina surfaces results from tight binding of interfacial waters to specific aluminols

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