Search Menu
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scholarly Publications

Title: Dynamics of Water in Gemini Surfactant-Based Lyotropic Liquid Crystals

Abstract

The dynamics of water confined to nanometer-sized domains is important in a variety of applications ranging from proton exchange membranes to crowding effects in biophysics. In this work we study the dynamics of water in gemini surfactant-based lyotropic liquid crystals (LLCs) using molecular dynamics simulations. These systems have well characterized morphologies, e.g., hexagonal, gyroid, and lamellar, and the surfaces of the confining regions can be controlled by modifying the headgroup of the surfactants. This allows one to study the effect of topology, functionalization, and interfacial curvature on the dynamics of confined water. Through analysis of the translational diffusion and rotational relaxation we conclude that the hydration level and resulting confinement lengthscale is the predominate determiner of the rates of water dynamics, and other effects, namely surface functionality and curvature, are largely secondary. In conclusion, this novel analysis of the water dynamics in these LLC systems provides an important comparison for previous studies of water dynamics in lipid bilayers and reverse micelles.

Authors:
 [1];  [1]; ORCiD logo [1]
+ Show Author Affiliations
  1. Univ. of Wisconsin, Madison, WI (United States). Dept. of Chemistry
Publication Date:
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:
1341623
Report Number(s):
DOE-UWMadison-46938-5th product
Journal ID: ISSN 1520-6106; DE-FG02-13ER46938
Grant/Contract Number:  
SC0010328; CHE-0840494
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry
Additional Journal Information:
Journal Volume: 120; Journal Issue: 41; Journal ID: ISSN 1520-6106
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; water dynamics; nanconfinement; lyotropic; liquid crystal

Citation Formats

McDaniel, Jesse G., Mantha, Sriteja, and Yethiraj, Arun. Dynamics of Water in Gemini Surfactant-Based Lyotropic Liquid Crystals. United States: N. p., 2016. Web. doi:10.1021/acs.jpcb.6b08087.
Copy to clipboard
McDaniel, Jesse G., Mantha, Sriteja, & Yethiraj, Arun. Dynamics of Water in Gemini Surfactant-Based Lyotropic Liquid Crystals. United States. https://doi.org/10.1021/acs.jpcb.6b08087
Copy to clipboard
McDaniel, Jesse G., Mantha, Sriteja, and Yethiraj, Arun. Mon . "Dynamics of Water in Gemini Surfactant-Based Lyotropic Liquid Crystals". United States. https://doi.org/10.1021/acs.jpcb.6b08087. https://www.osti.gov/servlets/purl/1341623.
Copy to clipboard
@article{osti_1341623,
title = {Dynamics of Water in Gemini Surfactant-Based Lyotropic Liquid Crystals},
author = {McDaniel, Jesse G. and Mantha, Sriteja and Yethiraj, Arun},
abstractNote = {The dynamics of water confined to nanometer-sized domains is important in a variety of applications ranging from proton exchange membranes to crowding effects in biophysics. In this work we study the dynamics of water in gemini surfactant-based lyotropic liquid crystals (LLCs) using molecular dynamics simulations. These systems have well characterized morphologies, e.g., hexagonal, gyroid, and lamellar, and the surfaces of the confining regions can be controlled by modifying the headgroup of the surfactants. This allows one to study the effect of topology, functionalization, and interfacial curvature on the dynamics of confined water. Through analysis of the translational diffusion and rotational relaxation we conclude that the hydration level and resulting confinement lengthscale is the predominate determiner of the rates of water dynamics, and other effects, namely surface functionality and curvature, are largely secondary. In conclusion, this novel analysis of the water dynamics in these LLC systems provides an important comparison for previous studies of water dynamics in lipid bilayers and reverse micelles.},
doi = {10.1021/acs.jpcb.6b08087},
journal = {Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry},
number = 41,
volume = 120,
place = {United States},
year = {Mon Sep 26 00:00:00 EDT 2016},
month = {Mon Sep 26 00:00:00 EDT 2016}
}
Copy to clipboard
Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1021/acs.jpcb.6b08087
Copyright Statement
Other availability
Search WorldCat Search WorldCat to find libraries that may hold this journal
Citation Metrics:
Cited by: 12 works
Citation information provided by
Web of Science
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Works referenced in this record:

Structure and Dynamics of Interfacial Water Studied by Heterodyne-Detected Vibrational Sum-Frequency Generation
journal, April 2013

Molecular Dynamics Simulations of Water Structure and Diffusion in Silica Nanopores
journal, May 2012

  • Bourg, Ian C.; Steefel, Carl I.
  • The Journal of Physical Chemistry C, Vol. 116, Issue 21
  • DOI: 10.1021/jp301299a

Vibrational spectroscopy of water in hydrated lipid multi-bilayers. I. Infrared spectra and ultrafast pump-probe observables
journal, August 2011

  • Gruenbaum, S. M.; Skinner, J. L.
  • The Journal of Chemical Physics, Vol. 135, Issue 7
  • DOI: 10.1063/1.3615717

Electrostatic Interactions Govern “Odd/Even” Effects in Water-Induced Gemini Surfactant Self-Assembly
journal, January 2017

  • Mantha, Sriteja; McDaniel, Jesse G.; Perroni, Dominic V.
  • The Journal of Physical Chemistry B, Vol. 121, Issue 3
  • DOI: 10.1021/acs.jpcb.6b06882

Water at the Surfaces of Aligned Phospholipid Multibilayer Model Membranes Probed with Ultrafast Vibrational Spectroscopy
journal, October 2008

  • Zhao, Wei; Moilanen, David E.; Fenn, Emily E.
  • Journal of the American Chemical Society, Vol. 130, Issue 42
  • DOI: 10.1021/ja803252y

Dimeric (Gemini) Surfactants: Effect of the Spacer Group on the Association Behavior in Aqueous Solution
journal, April 2002

Water DynamicsThe Effects of Ions and Nanoconfinement
journal, May 2008

  • Park, Sungnam; Moilanen, David E.; Fayer, M. D.
  • The Journal of Physical Chemistry B, Vol. 112, Issue 17
  • DOI: 10.1021/jp7121856

Ultrafast Energy Transfer in Water−AOT Reverse Micelles
journal, December 2007

  • Cringus, Dan; Bakulin, Artem; Lindner, Jörg
  • The Journal of Physical Chemistry B, Vol. 111, Issue 51
  • DOI: 10.1021/jp0723158

State of Understanding of Nafion
journal, October 2004

  • Mauritz, Kenneth A.; Moore, Robert B.
  • Chemical Reviews, Vol. 104, Issue 10
  • DOI: 10.1021/cr0207123

Vibrational Spectroscopy and Dynamics of Water Confined inside Reverse Micelles
journal, November 2009

  • Pieniazek, Piotr A.; Lin, Yu-Shan; Chowdhary, Janamejaya
  • The Journal of Physical Chemistry B, Vol. 113, Issue 45
  • DOI: 10.1021/jp906784t

Dielectric Relaxation and Solvation Dynamics of Water in Complex Chemical and Biological Systems
journal, June 2000

  • Nandi, Nilashis; Bhattacharyya, Kankan; Bagchi, Biman
  • Chemical Reviews, Vol. 100, Issue 6
  • DOI: 10.1021/cr980127v

Dynamics of Water at the Interface in Reverse Micelles: Measurements of Spectral Diffusion with Two-Dimensional Infrared Vibrational Echoes
journal, October 2011

  • Fenn, Emily E.; Wong, Daryl B.; Giammanco, Chiara H.
  • The Journal of Physical Chemistry B, Vol. 115, Issue 40
  • DOI: 10.1021/jp206903k

IR and SFG vibrational spectroscopy of the water bend in the bulk liquid and at the liquid-vapor interface, respectively
journal, July 2015

  • Ni, Yicun; Skinner, J. L.
  • The Journal of Chemical Physics, Vol. 143, Issue 1
  • DOI: 10.1063/1.4923462

Testing the Core/Shell Model of Nanoconfined Water in Reverse Micelles Using Linear and Nonlinear IR Spectroscopy
journal, April 2006

  • Piletic, Ivan R.; Moilanen, David E.; Spry, D. B.
  • The Journal of Physical Chemistry A, Vol. 110, Issue 15
  • DOI: 10.1021/jp061065c

Importance of hydrophobic traps for proton diffusion in lyotropic liquid crystals
journal, March 2016

  • McDaniel, Jesse G.; Yethiraj, Arun
  • The Journal of Chemical Physics, Vol. 144, Issue 9
  • DOI: 10.1063/1.4943131

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

  • Perroni, Dominic V.; Baez-Cotto, Carlos M.; Sorenson, Gregory P.
  • The Journal of Physical Chemistry Letters, Vol. 6, Issue 6
  • DOI: 10.1021/acs.jpclett.5b00092

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit
journal, February 2013

Water in Nonpolar Confinement: From Nanotubes to Proteins and Beyond
journal, May 2008

Theoretical vibrational sum-frequency generation spectroscopy of water near lipid and surfactant monolayer interfaces
journal, November 2014

  • Roy, S.; Gruenbaum, S. M.; Skinner, J. L.
  • The Journal of Chemical Physics, Vol. 141, Issue 18
  • DOI: 10.1063/1.4895546

Aqueous Solutions at the Interface with Phospholipid Bilayers
journal, July 2011

  • Berkowitz, Max L.; Vácha, Robert
  • Accounts of Chemical Research, Vol. 45, Issue 1
  • DOI: 10.1021/ar200079x

Analysis of Water in Confined Geometries and at Interfaces
journal, June 2010

Slow Dynamics of Constrained Water in Complex Geometries
journal, November 2000

  • Bhattacharyya, Kankan; Bagchi, Biman
  • The Journal of Physical Chemistry A, Vol. 104, Issue 46
  • DOI: 10.1021/jp001878f

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

  • Wu, Yujie; Tepper, Harald L.; Voth, Gregory A.
  • The Journal of Chemical Physics, Vol. 124, Issue 2
  • DOI: 10.1063/1.2136877

Vibrational spectroscopy of water in hydrated lipid multi-bilayers. II. Two-dimensional infrared and peak shift observables within different theoretical approximations
journal, October 2011

  • Gruenbaum, Scott M.; Pieniazek, Piotr A.; Skinner, J. L.
  • The Journal of Chemical Physics, Vol. 135, Issue 16
  • DOI: 10.1063/1.3655671

Inhomogeneous dynamics in confined water nanodroplets
journal, October 2006

  • Dokter, A. M.; Woutersen, S.; Bakker, H. J.
  • Proceedings of the National Academy of Sciences, Vol. 103, Issue 42
  • DOI: 10.1073/pnas.0603239103

Dynamics of Water Confined on a Nanometer Length Scale in Reverse Micelles: Ultrafast Infrared Vibrational Echo Spectroscopy
journal, February 2005

Dynamics of water confined in lyotropic liquid crystals: Molecular dynamics simulations of the dynamic structure factor
journal, February 2016

  • Mantha, Sriteja; Yethiraj, Arun
  • The Journal of Chemical Physics, Vol. 144, Issue 8
  • DOI: 10.1063/1.4942471

Dynamics of Water Interacting with Interfaces, Molecules, and Ions.
journal, March 2011

  • Fayer, Michael D.
  • Accounts of Chemical Research, Vol. 45, Issue 1
  • DOI: 10.1021/ar2000088

Geometry and Nanolength Scales versus Interface Interactions: Water Dynamics in AOT Lamellar Structures and Reverse Micelles
journal, June 2009

  • Moilanen, David E.; Fenn, Emily E.; Wong, Daryl
  • Journal of the American Chemical Society, Vol. 131, Issue 23
  • DOI: 10.1021/ja901950b

Molecular Dynamics Simulations of the Interior of Aqueous Reverse Micelles
journal, February 2000

  • Faeder, J.; Ladanyi, B. M.
  • The Journal of Physical Chemistry B, Vol. 104, Issue 5
  • DOI: 10.1021/jp993076u

Gemini Surfactants
journal, June 2000

A molecular dynamics method for simulations in the canonical ensemble
journal, June 1984

Nanoporous, Bicontinuous Cubic Lyotropic Liquid Crystal Networks via Polymerizable Gemini Ammonium Surfactants
journal, August 2010

  • Hatakeyama, Evan S.; Wiesenauer, Brian R.; Gabriel, Christopher J.
  • Chemistry of Materials, Vol. 22, Issue 16
  • DOI: 10.1021/cm1013027

Confinement or the Nature of the Interface? Dynamics of Nanoscopic Water
journal, November 2007

  • Moilanen, David E.; Levinger, Nancy E.; Spry, D. B.
  • Journal of the American Chemical Society, Vol. 129, Issue 46
  • DOI: 10.1021/ja073977d

Self-Assembly of Gemini Surfactants: A Computer Simulation Study
journal, September 2012

  • Mondal, Jagannath; Mahanthappa, Mahesh; Yethiraj, Arun
  • The Journal of Physical Chemistry B, Vol. 117, Issue 16
  • DOI: 10.1021/jp304933k

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

  • Sorenson, Gregory P.; Coppage, Keiva L.; Mahanthappa, Mahesh K.
  • Journal of the American Chemical Society, Vol. 133, Issue 38
  • DOI: 10.1021/ja2063555

Molecular dynamics with coupling to an external bath
journal, October 1984

  • Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.
  • The Journal of Chemical Physics, Vol. 81, Issue 8
  • DOI: 10.1063/1.448118

Dynamics of confined water molecules
journal, February 2005

  • Gilijamse, J. J.; Lock, A. J.; Bakker, H. J.
  • Proceedings of the National Academy of Sciences, Vol. 102, Issue 9
  • DOI: 10.1073/pnas.0404916102

Water Dynamics in Gyroid Phases of Self-Assembled Gemini Surfactants
journal, February 2016

  • Roy, Santanu; Skoff, David; Perroni, Dominic V.
  • Journal of the American Chemical Society, Vol. 138, Issue 8
  • DOI: 10.1021/jacs.5b12370

Molecular Simulation of Dioleoylphosphatidylcholine Lipid Bilayers at Differing Levels of Hydration
journal, December 2001

Water dynamics at neutral and ionic interfaces
journal, August 2009

  • Fenn, E. E.; Wong, D. B.; Fayer, M. D.
  • Proceedings of the National Academy of Sciences, Vol. 106, Issue 36
  • DOI: 10.1073/pnas.0907875106

Gemini (dimeric) surfactants
journal, October 1996

New Type of Membrane Material for Water Desalination Based on a Cross-Linked Bicontinuous Cubic Lyotropic Liquid Crystal Assembly
journal, August 2007

  • Zhou, Meijuan; Nemade, Parag R.; Lu, Xiaoyun
  • Journal of the American Chemical Society, Vol. 129, Issue 31
  • DOI: 10.1021/ja073067w

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

  • Schuler, Lukas D.; Daura, Xavier; van Gunsteren, Wilfred F.
  • Journal of Computational Chemistry, Vol. 22, Issue 11
  • DOI: 10.1002/jcc.1078

Ultrafast dynamics of water in cationic micelles
journal, March 2007

  • Dokter, Adriaan M.; Woutersen, Sander; Bakker, Huib J.
  • The Journal of Chemical Physics, Vol. 126, Issue 12
  • DOI: 10.1063/1.2721527

Theoretical vibrational sum-frequency generation spectroscopy of water near lipid and surfactant monolayer interfaces. II. Two-dimensional spectra
journal, December 2014

  • Roy, S.; Gruenbaum, S. M.; Skinner, J. L.
  • The Journal of Chemical Physics, Vol. 141, Issue 22
  • DOI: 10.1063/1.4895968

Cross-Linked Normal Hexagonal and Bicontinuous Cubic Assemblies via Polymerizable Gemini Amphiphiles
journal, March 2003

  • Pindzola, Brad A.; Jin, Jizhu; Gin, Douglas L.
  • Journal of the American Chemical Society, Vol. 125, Issue 10
  • DOI: 10.1021/ja0208106

Water structure, dynamics, and vibrational spectroscopy in sodium bromide solutions
journal, October 2009

  • Lin, Y. -S.; Auer, B. M.; Skinner, J. L.
  • The Journal of Chemical Physics, Vol. 131, Issue 14
  • DOI: 10.1063/1.3242083

Canonical dynamics: Equilibrium phase-space distributions
journal, March 1985

Gemini surfactants: a new class of self-assembling molecules
journal, November 1993

  • Menger, F. M.; Littau, C. A.
  • Journal of the American Chemical Society, Vol. 115, Issue 22
  • DOI: 10.1021/ja00075a025

Water dynamics in large and small reverse micelles: From two ensembles to collective behavior
journal, July 2009

  • Moilanen, David E.; Fenn, Emily E.; Wong, Daryl
  • The Journal of Chemical Physics, Vol. 131, Issue 1
  • DOI: 10.1063/1.3159779

Vibrational spectroscopy of water in hydrated lipid multi-bilayers. III. Water clustering and vibrational energy transfer
journal, November 2013

  • Gruenbaum, S. M.; Skinner, J. L.
  • The Journal of Chemical Physics, Vol. 139, Issue 17
  • DOI: 10.1063/1.4827018

Slow hydrogen-bond switching dynamics at the water surface revealed by theoretical two-dimensional sum-frequency spectroscopy
journal, January 2013

  • Ni, Y.; Gruenbaum, S. M.; Skinner, J. L.
  • Proceedings of the National Academy of Sciences, Vol. 110, Issue 6
  • DOI: 10.1073/pnas.1222017110

Orientational Dynamics of Water in Phospholipid Bilayers with Different Hydration Levels
journal, May 2009

  • Zhang, Zhancheng; Berkowitz, Max L.
  • The Journal of Physical Chemistry B, Vol. 113, Issue 21
  • DOI: 10.1021/jp900873d

Vibrational Spectroscopy of Water at Interfaces
journal, October 2011

  • Skinner, J. L.; Pieniazek, P. A.; Gruenbaum, S. M.
  • Accounts of Chemical Research, Vol. 45, Issue 1
  • DOI: 10.1021/ar200122a

A smooth particle mesh Ewald method
journal, November 1995

  • Essmann, Ulrich; Perera, Lalith; Berkowitz, Max L.
  • The Journal of Chemical Physics, Vol. 103, Issue 19
  • DOI: 10.1063/1.470117

Confined Water as Model of Supercooled Water
journal, March 2016

Dynamics of Water Confined in Reversed Micelles: Multidimensional Vibrational Spectroscopy Study
journal, September 2013

  • Bakulin, Artem A.; Cringus, Dan; Pieniazek, Piotr A.
  • The Journal of Physical Chemistry B, Vol. 117, Issue 49
  • DOI: 10.1021/jp405853j

Interaction Models for Water in Relation to Protein Hydration
book, January 1981

  • Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.
  • The Jerusalem Symposia on Quantum Chemistry and Biochemistry
  • DOI: 10.1007/978-94-015-7658-1_21
    Sort by:
    [ × clear filter / sort ]

    Works referencing / citing this record:

    Tuning Water Networks via Ionic Liquid/Water Mixtures
    journal, January 2020

    • Verma, Archana; Stoppelman, John P.; McDaniel, Jesse G.
    • International Journal of Molecular Sciences, Vol. 21, Issue 2
    • DOI: 10.3390/ijms21020403

    Tuning Water Networks via Ionic Liquid/Water Mixtures
    journal, January 2020

    • Verma, Archana; Stoppelman, John P.; McDaniel, Jesse G.
    • International Journal of Molecular Sciences, Vol. 21, Issue 2
    • DOI: 10.3390/ijms21020403
      Sort by:
      [ × clear filter / sort ]

      Similar Records in DOE PAGES and OSTI.GOV collections: