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Adsorption of catechol on a wet silica surface: density functional theory study

Author:
Mian, Shabeer Ahmad  Gao, Xingfa  Nagase, Shigeru  Jang, Joonkyung  


Journal:
THEORETICAL CHEMISTRY ACCOUNTS


Issue Date:
2011


Abstract(summary):

Marine mussel proteins adhere permanently to diverse wet surfaces via their catechol (1, 2-dihydroxybenzene) functionality. To elucidate the molecular mechanism underlying this water-resistant adhesion, we performed density functional theory calculations for the competitive adsorption of catechol and water on a wet silica surface. Results show the energetic spontaneity of the reaction; catechol displaces water molecules and adheres directly to the surface. This result was subsequently corroborated by our molecular dynamics simulation.


Page:
333---339


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