Unraveling the Differential Aggregation of Anionic and Nonionic Monorhamnolipids at Air-Water and Oil-Water Interfaces: A Classical Molecular Dynamics Simulation Study.

ABSTRACT: The molecular structure of a surfactant molecule is known to have a great effect on the interfacial properties. We employ molecular dynamics simulations for a detailed atomistic study of monolayers of the nonionic and anionic form of the most common congener of monorhamnolipids, α-rhamnopyranosyl-β-hydroxydecanoyl-β-hydroxydecanoate (( R, R)-Rha-C10-C10), at the air-water and oil-water interfaces. An atomistic-level understanding of monolayer aggregation is necessary to explain a recent experimental observation indicating that nonionic and anionic Rha-C10-C10 show surprisingly different surface area per molecule at the critical micelle concentration. Surface-pressure analysis, interface formation energy calculations, and mass density profiles of the monolayers at the air-water interface sh

SUBMITTER: Munusamy E 

PROVIDER: S-EPMC6075951 | biostudies-literature | 2018 Jun

REPOSITORIES: biostudies-literature