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

Abstract

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.

Authors:

McDaniel, Jesse G. ^[1];

^[1]

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

Publication Date:: Fri Mar 04 00:00:00 EST 2016

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

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

OSTI Identifier:: 1238592

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

Report Number(s):: NoneDOE-UWMadison-46938-4th product
Journal ID: ISSN 0021-9606; JCPSA6

Grant/Contract Number:: SC0010328; CHE-0840494

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 144; Journal Issue: 9; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 08 HYDROGEN; 36 MATERIALS SCIENCE; molecular dynamics; membranes; proton transfer; proton transport; Grotthuss

Citation Formats


                    McDaniel, Jesse G., and Yethiraj, Arun. Importance of hydrophobic traps for proton diffusion in lyotropic liquid crystals.  United States: N. p., 2016. 
Web.  doi:10.1063/1.4943131.

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                    McDaniel, Jesse G., & Yethiraj, Arun. Importance of hydrophobic traps for proton diffusion in lyotropic liquid crystals.  United States.  https://doi.org/10.1063/1.4943131

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                    McDaniel, Jesse G., and Yethiraj, Arun. Fri .  
"Importance of hydrophobic traps for proton diffusion in lyotropic liquid crystals".  United States.  https://doi.org/10.1063/1.4943131.  https://www.osti.gov/servlets/purl/1238592.

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@article{osti_1238592,

  title        = {Importance of hydrophobic traps for proton diffusion in lyotropic liquid crystals},

  author       = {McDaniel, Jesse G. and Yethiraj, Arun},

  abstractNote = {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.},

  doi          = {10.1063/1.4943131},

  journal      = {Journal of Chemical Physics},

  number       = 9,

  volume       = 144,

  place        = {United States},

  year         = {Fri Mar 04 00:00:00 EST 2016},

  month        = {Fri Mar 04 00:00:00 EST 2016}

}

Copy to clipboard

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Works referencing / citing this record:

Water sub-diffusion in membranes for fuel cells
text, January 2017

Berrod, Quentin; Hanot, Samuel; Guillermo, Armel
arXiv
DOI: 10.48550/arxiv.1701.00666

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

Abstract

Citation Formats

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Persistent Subdiffusive Proton Transport in Perfluorosulfonic Acid Membranes journal, August 2014

Quantum Dynamics of an Excess Proton in Water Using an Extended Empirical Valence-Bond Hamiltonian journal, May 1998

An extended empirical valence bond model for describing proton transfer in H+(H2O)n clusters and liquid water journal, February 1998

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An improved GROMOS96 force field for aliphatic hydrocarbons in the condensed phase journal, January 2001

Flexible simple point-charge water model with improved liquid-state properties journal, January 2006

Exploring the behaviour of the hydrated excess proton at hydrophobic interfaces journal, January 2013

Hydroxide and hydronium ion adsorption — A survey journal, June 2010

Water at hydrophobic interfaces delays proton surface-to-bulk transfer and provides a pathway for lateral proton diffusion journal, June 2012

Hydronium and hydroxide at the air–water interface with a continuum solvent model journal, August 2015

Propensity of Hydrated Excess Protons and Hydroxide Anions for the Air–Water Interface journal, September 2015

Amphiphilic Character of the Hydrated Proton in Methanol−Water Solutions journal, April 2006

Unusual Hydrophobic Interactions in Acidic Aqueous Solutions journal, May 2009

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Unusually Stable Aqueous Lyotropic Gyroid Phases from Gemini Dicarboxylate Surfactants
journal, September 2011

Linker Length-Dependent Control of Gemini Surfactant Aqueous Lyotropic Gyroid Phase Stability
journal, March 2015

Quantum–classical simulation of proton transport via a phospholipid bilayer
journal, January 2001

Properties of Hydrated Excess Protons near Phospholipid Bilayers
journal, January 2010

Anomalous Surface Diffusion of Protons on Lipid Membranes
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journal, May 2005

Characterization of the Solvation and Transport of the Hydrated Proton in the Perfluorosulfonic Acid Membrane Nafion
journal, September 2006

Modelling of morphology and proton transport in PFSA membranes
journal, January 2007

Proton transfer in a single pore of a polymer electrolyte membrane
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Proton Transport Mechanism of Perfluorosulfonic Acid Membranes
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Persistent Subdiffusive Proton Transport in Perfluorosulfonic Acid Membranes
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Quantum Dynamics of an Excess Proton in Water Using an Extended Empirical Valence-Bond Hamiltonian
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An extended empirical valence bond model for describing proton transfer in H+(H2O)n clusters and liquid water
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Self-Assembly of Gemini Surfactants: A Computer Simulation Study
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