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Importance of hydrophobic traps for proton diffusion in lyotropic liquid crystals
| Content Provider | United States Department of Energy Office of Scientific and Technical Information (OSTI.GOV) |
|---|---|
| Author | McDaniel, Jesse G. Yethiraj, Arun |
| Organization | Univ. of Wisconsin, Madison, WI (United States) |
| Abstract | The diffusion of protons in self-assembled systems is potentially important for the design of efficient proton exchange membranes. In this work, we study proton dynamics in a low-water content, lamellar phase of an sodium-carboxylate gemini surfactant/water system using computer simulations. The hopping of protons via the Grotthuss mechanism is explicity allowed through the multi-state empirical valence bond (MS-EVB) method. We find that the hydronium ion is trapped on the hydrophobic side of the surfactant-water interface, and proton diffusion then proceeds by hopping between surface sites. The importance of hydrophobic traps is surprising, because one would expect the hydronium ions to be trapped at the charged head-groups. Finally, the physics illustrated in this system should be relevant to the proton dynamics in other amphiphilic membrane systems, whenever there exists exposed hydrophobic surface regions. |
| Sponsorship | USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22) National Science Foundation (NSF) |
| Related Links | https://www.osti.gov/biblio/1238592 |
| File Format | |
| ISSN | 00219606 |
| DOI | 10.1063/1.4943131 |
| Journal | Journal of Chemical Physics |
| Volume Number | 144 |
| Issue Number | 9 |
| Language | English |
| Publisher | American Institute of Physics (AIP) |
| Publisher Date | 2016-03-04 |
| Publisher Department | Univ. of Wisconsin, Madison, WI (United States) |
| Publisher Place | United States |
| Access Restriction | Open |
| Subject Keyword | HYDROGEN MATERIALS SCIENCE molecular dynamics membranes proton transfer proton transport Grotthuss |
| Content Type | Text |
| Resource Type | Article |
| Subject | Physics and Astronomy Medicine Physical and Theoretical Chemistry |
