Importance of hydrophobic traps for proton diffusion in lyotropic liquid crystals

McDaniel, Jesse G.; Yethiraj, Arun

doi:10.1063/1.4943131

Title: Importance of hydrophobic traps for proton diffusion in lyotropic liquid crystals

Journal Article · Fri Mar 04 00:00:00 EST 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4943131· OSTI ID:1238592

McDaniel, Jesse G. ^[1];

^[1]

Department of Chemistry, University of Wisconsin, Madison, Wisconsin 53706, USA

The diffusion of protons in self-assembled systems is potentially important for the design of efficient proton exchange membranes. Here in this work, we study proton dynamics in a low-water content, lamellar phase of a sodium-carboxylate gemini surfactant/water system using computer simulations. The hopping of protons via the Grotthuss mechanism is explicitly allowed through the multi-state empirical valence bond 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 headgroups. The physics illustrated in this system should be relevant to the proton dynamics in other amphiphilic membrane systems, whenever there exist exposed hydrophobic surface regions.

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Research Organization:: Univ. of Wisconsin, Madison, WI (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: SC0010328; CHE-0840494

OSTI ID:: 1238592

Alternate ID(s):: OSTI ID: 1240308; OSTI ID: 1341622

Report Number(s):: NoneDOE-UWMadison-46938-4th product; JCPSA6

Journal Information:: Journal of Chemical Physics, Vol. 144, Issue 9; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 4 works

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