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

Abstract

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:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1130674
Report Number(s):
PNNL-SA-95646
KC0203020
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Langmuir, 29(37):11609-11614
Additional Journal Information:
Journal Name: Langmuir, 29(37):11609-11614
Country of Publication:
United States
Language:
English
Subject:
Molecular Dynamics Simulations; Self-Assembly; Templated Growth

Citation Formats

Darkins, Robert, Sushko, Maria L., Liu, Jun, and Duffy, Dorothy M. Adhesion of sodium dodecyl sulfate surfactant monolayers with TiO2 (rutile and anatase) surfaces. United States: N. p., 2013. Web. doi:10.1021/la401469f.
Darkins, Robert, Sushko, Maria L., Liu, Jun, & Duffy, Dorothy M. Adhesion of sodium dodecyl sulfate surfactant monolayers with TiO2 (rutile and anatase) surfaces. United States. https://doi.org/10.1021/la401469f
Darkins, Robert, Sushko, Maria L., Liu, Jun, and Duffy, Dorothy M. 2013. "Adhesion of sodium dodecyl sulfate surfactant monolayers with TiO2 (rutile and anatase) surfaces". United States. https://doi.org/10.1021/la401469f.
@article{osti_1130674,
title = {Adhesion of sodium dodecyl sulfate surfactant monolayers with TiO2 (rutile and anatase) surfaces},
author = {Darkins, Robert and Sushko, Maria L. and Liu, Jun and Duffy, Dorothy M.},
abstractNote = {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.},
doi = {10.1021/la401469f},
url = {https://www.osti.gov/biblio/1130674}, journal = {Langmuir, 29(37):11609-11614},
number = ,
volume = ,
place = {United States},
year = {Tue Sep 17 00:00:00 EDT 2013},
month = {Tue Sep 17 00:00:00 EDT 2013}
}