Biomaterial Database

Interfacial water at hydrophobic and hydrophilic surfaces: depletion versus adsorption. 2007

Jirí Janecek, and Roland R Netz

Institute of Physical and Applied Chemistry, Brno University of Technology, Purkynova 118, 61200 Brno, Czech Republic. janecek@fch.vutbr.cz

The structure of the water-solid interface for widely varying surface properties is investigated with Monte Carlo simulations using the SPC/E water model. Of particular interest is the relation between the wetting coefficient as a measure of the hydrophobicity of the substrate and the density depletion close to the solid surface. The substrates are modeled as rigid ordered lattices of sites that interact with water molecules through an orientation-independent Lennard-Jones potential of varying strength. Hydrophilic character is obtained by addition of polar hydroxyl groups on the substrate surface, and the influence of density, spatial distribution, and angular orientation of the polar groups on the interfacial water structure is studied.

UI	MeSH Term	Description	Entries
D008956	Models, Chemical	Theoretical representations that simulate the behavior or activity of chemical processes or phenomena; includes the use of mathematical equations, computers, and other electronic equipment.	Chemical Models,Chemical Model,Model, Chemical
D014867	Water	A clear, odorless, tasteless liquid that is essential for most animal and plant life and is an excellent solvent for many substances. The chemical formula is hydrogen oxide (H2O). (McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed)	Hydrogen Oxide
D017155	Wettability	The quality or state of being wettable or the degree to which something can be wet. This is also the ability of any solid surface to be wetted when in contact with a liquid whose surface tension is reduced so that the liquid spreads over the surface of the solid.	Hygroscopicity,Wetability,Hygroscopicities,Wetabilities,Wettabilities
D057927	Hydrophobic and Hydrophilic Interactions	The thermodynamic interaction between a substance and WATER.	Hydrophilic Interactions,Hydrophilic and Hydrophobic Interactions,Hydrophilicity,Hydrophobic Interactions,Hydrophobicity,Hydrophilic Interaction,Hydrophilicities,Hydrophobic Interaction,Hydrophobicities,Interaction, Hydrophilic,Interaction, Hydrophobic,Interactions, Hydrophilic,Interactions, Hydrophobic