Polymer Science Faculty Research
Title
Liquid- Liquid Interfaces of Semifluorinated Alkane Diblock Copolymers with Water, Alkanes, and Perfluorinated Alkanes
Document Type
Article
Publication Date
Fall 2008
Abstract
The liquid−liquid interface between semifluorinated alkane diblock copolymers of the form F3C(CF2)n−1(CH2)m−1CH3 and water, protonated alkanes, and perfluorinated alkanes are studied by fully atomistic molecular dynamics simulations. A modified version of the OPLS-AA (Optimized Parameter for Liquid Simulation All-Atom) force field of Jorgensen et al. has been used to study the interfacial behavior of semifluorinated diblocks. Aqueous interfaces are found to be sharp, with correspondingly large values of the interfacial tension. Due to the reduced hydrophobicity of the protonated block compared to the fluorinated block, hydrogen enhancement is observed at the interface. Water dipoles in the interfacial region are found to be oriented nearly parallel to the liquid−liquid interface. A number of protonated alkanes and perfluorinated alkanes are found to be mutually miscible with the semifluorinated diblocks. For these liquids, interdiffusion follows the expected Fickian behavior, and concentration-dependent diffusivities are determined.
Volume
112
First Page
16012
Last Page
16020
Recommended Citation
Tsige, Mesfin, "Liquid- Liquid Interfaces of Semifluorinated Alkane Diblock Copolymers with Water, Alkanes, and Perfluorinated Alkanes" (2008). Polymer Science Faculty Research. 350.
https://ideaexchange.uakron.edu/polymerscience_ideas/350