Jump to main content
Jump to site search


Catechol-Cation adhesion on silica surfaces: molecular dynamics simulations

Abstract

Understanding the interaction mechanism between catechol-cation and inorganic surfaces is vital in controlling interfacial adhesion behavior. In this work, molecular dynamics simulations are employed to study the adhesion of siderophore analogues (Tren-Lys-Cam, Tren-Arg-Cam and Tren-His-Cam) on silica surface with different degrees of ionization, the effects of cationic amino acid and ionic strength on adhesion are discussed. Simulation results indicate that adhesion of catechol-cation onto the ionized silica surface is dominated by electrostatic interactions. At different degrees of ionization, the rank of the adhesions of three siderophore analogues on silica are different. Further analysis shows that the amino acid terminus has large influence on the adhesion process, especially the histidine adhesion on negatively charged surfaces. The Tren-Lys-Cam (TLC) has a larger adhesion free energy than that of Tren-Arg-Cam (TAC) at the higher degree of ionization (18%); both the bulkier structure and delocalized charge of Arg decreased the cation’s electrostatic interaction with the charged silica. In addition, the adhesion free energy on ionized silica surfaces decreased with increasing ionic strength of aqueous solutions. A linear correlation between the potential of mean force obtained from umbrella sampling and the rupture force via steered molecular dynamics simulations for siderophore analogues adhesion on silica surfaces, is also found. This work may provide some guidance for developing the next generation underwater adhesives.

Back to tab navigation

Supplementary files

Publication details

The article was received on 04 Aug 2017, accepted on 05 Oct 2017 and first published on 05 Oct 2017


Article type: Paper
DOI: 10.1039/C7CP05284G
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
  •   Request permissions

    Catechol-Cation adhesion on silica surfaces: molecular dynamics simulations

    Y. LI, M. Liao and J. Zhou, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP05284G

Search articles by author

Spotlight

Advertisements