Effect of bond rigidity and molecular structure on the self-assembly of amphiphilic molecules using second-order classical density functional theory

Bennett D Marshall; Chris Emborsky; Kenneth Cox; Walter G Chapman

doi:10.1021/jp2101368

Effect of bond rigidity and molecular structure on the self-assembly of amphiphilic molecules using second-order classical density functional theory

J Phys Chem B. 2012 Mar 8;116(9):2730-8. doi: 10.1021/jp2101368. Epub 2012 Feb 28.

Authors

Bennett D Marshall¹, Chris Emborsky, Kenneth Cox, Walter G Chapman

Affiliation

¹ Department of Chemical and Biomolecular Engineering, Rice University, 6100 South Main, Houston, Texas 77007, USA.

PMID: 22313423
DOI: 10.1021/jp2101368

Abstract

Second-order classical density functional theory is applied to assess the effect of surfactant properties on the interfacial structure and interfacial tension of a planar oil/water interface. Specifically the affect of the relative locations of the hydrophobic and hydrophilic portions, rigidity vs flexibility, and bond angle of the surfactant are investigated. It is found that bond angle and branching significantly affect the tendency of a surfactant to adsorb on the interface and the degree to which the interfacial tension is lowered.