A fundamental understanding of catechol and water adsorption on a hydrophilic silica surface: Exploring the underwater adhesion mechanism of mussels on an atomic scale

Shabeer Ahmad Mian, Li Ming Yang, Leton Chandra Saha, E. Ahmed, Muhammad Ajmal, Eric Ganz

Research output: Contribution to journalArticlepeer-review

55 Scopus citations

Abstract

Mussels have a remarkable ability to bond to solid surfaces under water. From a microscopic perspective, the first step of this process is the adsorption of dopa molecules to the solid surface. In fact, it is the catechol part of the dopa molecule that is interacting with the surface. These molecules are able to make reversible bonds to a wide range of materials, even underwater. Previous experimental and theoretical efforts have produced only a limited understanding of the mechanism and quantitative details of the competitive adsorption of catechol and water on hydrophilic silica surfaces. In this work, we uncover the nature of this competitive absorption by atomic scale modeling of water and catechol adsorbed at the geminal (001) silica surface using density functional theory calculations. We find that catechol molecules displace preadsorbed water molecules and bond directly on the silica surface. Using molecular dynamics simulations, we observe this process in detail. We also calculate the interaction force as a function of distance, and observe a maximum of 0.5 nN of attraction. The catechol has a binding energy of 23 kcal/mol onto the silica surface with adsorbed water molecules.

Original languageEnglish (US)
Pages (from-to)6906-6914
Number of pages9
JournalLangmuir
Volume30
Issue number23
DOIs
StatePublished - Jun 17 2014

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