skip to main content

SciTech ConnectSciTech Connect

Title: Adhesion of sodium dodecyl sulfate surfactant monolayers with TiO2 (rutile and anatase) surfaces

Surfactants are widely used as templates to control the nucleation and growth of nanostructured metal oxides such as titania. To gain insight into the origin of surfactant-titania interactions responsible for polymorph and orientation selection, we simulate the self-assembly of an anionic surfactant monolayer on various low-index titania surfaces and for a range of densities. We characterize the binding in each case and compute the adhesion energies, finding anatase (100) and rutile (110) to be the strongest-binding surfaces. The sodium counterions in the monolayer are found to dominate the adhesion. It is also observed that the assembly is directed predominantly by surface-monolayer electrostatic complementarity.
Authors:
; ; ;
Publication Date:
OSTI Identifier:
1130674
Report Number(s):
PNNL-SA-95646
KC0203020
DOE Contract Number:
AC05-76RL01830
Resource Type:
Journal Article
Resource Relation:
Journal Name: Langmuir, 29(37):11609-11614
Research Org:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
Molecular Dynamics Simulations; Self-Assembly; Templated Growth