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Title: Electrokinetic flow of an aqueous electrolyte in amorphous silica nanotubes

Abstract

We study the pressure-driven flow of aqueous NaCl in amorphous silica nanotubes using nonequilibrium molecular dynamics simulations featuring both polarizable and non-polarizable molecular models.

Authors:
ORCiD logo [1];  [2]; ORCiD logo [3]; ORCiD logo [3]
  1. Department of Chemistry; University of Helsinki; Helsinki; Finland
  2. Department of Chemistry; Queen's University; Kingston; Canada
  3. Department of Chemistry; Virginia Commonwealth University; Richmond; USA
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States); Virginia Commonwealth Univ., Richmond, VA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1543794
DOE Contract Number:  
AC02-05CH11231; SC0004406
Resource Type:
Journal Article
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Volume: 20; Journal Issue: 44; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
Chemistry; Physics

Citation Formats

Daub, Christopher D., Cann, Natalie M., Bratko, D., and Luzar, Alenka. Electrokinetic flow of an aqueous electrolyte in amorphous silica nanotubes. United States: N. p., 2018. Web. doi:10.1039/c8cp03791d.
Daub, Christopher D., Cann, Natalie M., Bratko, D., & Luzar, Alenka. Electrokinetic flow of an aqueous electrolyte in amorphous silica nanotubes. United States. doi:10.1039/c8cp03791d.
Daub, Christopher D., Cann, Natalie M., Bratko, D., and Luzar, Alenka. Mon . "Electrokinetic flow of an aqueous electrolyte in amorphous silica nanotubes". United States. doi:10.1039/c8cp03791d.
@article{osti_1543794,
title = {Electrokinetic flow of an aqueous electrolyte in amorphous silica nanotubes},
author = {Daub, Christopher D. and Cann, Natalie M. and Bratko, D. and Luzar, Alenka},
abstractNote = {We study the pressure-driven flow of aqueous NaCl in amorphous silica nanotubes using nonequilibrium molecular dynamics simulations featuring both polarizable and non-polarizable molecular models.},
doi = {10.1039/c8cp03791d},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
issn = {1463-9076},
number = 44,
volume = 20,
place = {United States},
year = {2018},
month = {1}
}

Works referenced in this record:

Batteries for Efficient Energy Extraction from a Water Salinity Difference
journal, April 2011

  • La Mantia, Fabio; Pasta, Mauro; Deshazer, Heather D.
  • Nano Letters, Vol. 11, Issue 4
  • DOI: 10.1021/nl200500s

Faster Time Response by the Use of Wire Electrodes in Capacitive Salinity Gradient Energy Systems
journal, September 2012

  • Burheim, Odne S.; Liu, Fei; Sales, Bruno B.
  • The Journal of Physical Chemistry C, Vol. 116, Issue 36
  • DOI: 10.1021/jp306522g

Salt Permeation and Exclusion in Hydroxylated and Functionalized Silica Pores
journal, March 2006


Ion−Dipole Interactions Are Asymptotically Unscreened by Water in Dipolar Nanopores, Yielding Patterned Ion Distributions
journal, February 2008

  • Leung, Kevin
  • Journal of the American Chemical Society, Vol. 130, Issue 6
  • DOI: 10.1021/ja076229x

Ion-Specific Effects under Confinement: The Role of Interfacial Water
journal, March 2010

  • Argyris, Dimitrios; Cole, David R.; Striolo, Alberto
  • ACS Nano, Vol. 4, Issue 4
  • DOI: 10.1021/nn100251g

Aqueous electrolytes confined within functionalized silica nanopores
journal, September 2011

  • Videla, Pablo E.; Sala, Jonàs; Martí, Jordi
  • The Journal of Chemical Physics, Vol. 135, Issue 10
  • DOI: 10.1063/1.3632050

Aqueous NaCl and CsCl Solutions Confined in Crystalline Slit-Shaped Silica Nanopores of Varying Degree of Protonation
journal, December 2011

  • Ho, Tuan A.; Argyris, D.; Cole, D. R.
  • Langmuir, Vol. 28, Issue 2
  • DOI: 10.1021/la2036086

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

Fully explicit dissipative particle dynamics simulation of electroosmotic flow in nanochannels
journal, April 2016


Ion-specific adsorption and electroosmosis in charged amorphous porous silica
journal, January 2015

  • Hartkamp, Remco; Siboulet, Bertrand; Dufrêche, Jean-François
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 38
  • DOI: 10.1039/C5CP03818A

Molecular Dynamics of Ionic Transport and Electrokinetic Effects in Realistic Silica Channels
journal, June 2008

  • Lorenz, Christian D.; Crozier, Paul S.; Anderson, Joshua A.
  • The Journal of Physical Chemistry C, Vol. 112, Issue 27
  • DOI: 10.1021/jp711510k

Ion exclusion and electrokinetic effects resulting from electro-osmotic flow of salt solutions in charged silica nanopores
journal, January 2012

  • Haria, Neil R.; Lorenz, Christian D.
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 17
  • DOI: 10.1039/c2cp00013j

Atomistic Description of Pressure-Driven Flow of Aqueous Salt Solutions through Charged Silica Nanopores
journal, May 2015

  • Haria, Neil R.; Lorenz, Christian D.
  • The Journal of Physical Chemistry C, Vol. 119, Issue 22
  • DOI: 10.1021/jp5129639

Electrokinetic transport in a water–chloride nanofilm in contact with a silica surface with discontinuous charged patches
journal, May 2012

  • Zambrano, Harvey A.; Pinti, Marie; Conlisk, A. T.
  • Microfluidics and Nanofluidics, Vol. 13, Issue 5
  • DOI: 10.1007/s10404-012-0992-9

How Electrostatics Influences Hydrodynamic Boundary Conditions: Poiseuille and Electro-osmostic Flows in Clay Nanopores.
journal, January 2013

  • Boţan, A.; Marry, V.; Rotenberg, B.
  • The Journal of Physical Chemistry C, Vol. 117, Issue 2
  • DOI: 10.1021/jp3092336

Electrokinetics: insights from simulation on the microscopic scale
journal, April 2013


The missing term in effective pair potentials
journal, November 1987

  • Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P.
  • The Journal of Physical Chemistry, Vol. 91, Issue 24
  • DOI: 10.1021/j100308a038

Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations
journal, July 2008

  • Joung, In Suk; Cheatham, Thomas E.
  • The Journal of Physical Chemistry B, Vol. 112, Issue 30
  • DOI: 10.1021/jp8001614

Electrolyte pore/solution partitioning by expanded grand canonical ensemble Monte Carlo simulation
journal, March 2015

  • Moucka, Filip; Bratko, Dusan; Luzar, Alenka
  • The Journal of Chemical Physics, Vol. 142, Issue 12
  • DOI: 10.1063/1.4914461

Salt and Water Uptake in Nanoconfinement under Applied Electric Field: An Open Ensemble Monte Carlo Study
journal, August 2015

  • Moucka, Filip; Bratko, Dusan; Luzar, Alenka
  • The Journal of Physical Chemistry C, Vol. 119, Issue 35
  • DOI: 10.1021/acs.jpcc.5b04725

Modeling induced polarization with classical Drude oscillators: Theory and molecular dynamics simulation algorithm
journal, August 2003

  • Lamoureux, Guillaume; Roux, Benoı̂t
  • The Journal of Chemical Physics, Vol. 119, Issue 6
  • DOI: 10.1063/1.1589749

On the Nature of ions at the Liquid Water Surface
journal, May 2006


Atomistic simulation of ion solvation in water explains surface preference of halides
journal, April 2011

  • Caleman, C.; Hub, J. S.; van Maaren, P. J.
  • Proceedings of the National Academy of Sciences, Vol. 108, Issue 17
  • DOI: 10.1073/pnas.1017903108

Electrokinetic Power Generation from Liquid Water Microjets
journal, October 2008

  • Duffin, Andrew M.; Saykally, Richard J.
  • The Journal of Physical Chemistry C, Vol. 112, Issue 43
  • DOI: 10.1021/jp8015276

Exploring Solid/Aqueous Interfaces with Ultradilute Electrokinetic Analysis of Liquid Microjets
journal, June 2013

  • Kelly, Daniel N.; Lam, Royce K.; Duffin, Andrew M.
  • The Journal of Physical Chemistry C, Vol. 117, Issue 24
  • DOI: 10.1021/jp403583r

A simple polarizable model of water based on classical Drude oscillators
journal, September 2003

  • Lamoureux, Guillaume; MacKerell, Alexander D.; Roux, Benoı̂t
  • The Journal of Chemical Physics, Vol. 119, Issue 10
  • DOI: 10.1063/1.1598191

A polarizable model of water for molecular dynamics simulations of biomolecules
journal, January 2006


Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field
journal, January 2010

  • Yu, Haibo; Whitfield, Troy W.; Harder, Edward
  • Journal of Chemical Theory and Computation, Vol. 6, Issue 3
  • DOI: 10.1021/ct900576a

Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field
journal, January 2004

  • Cygan, Randall T.; Liang, Jian-Jie; Kalinichev, Andrey G.
  • The Journal of Physical Chemistry B, Vol. 108, Issue 4
  • DOI: 10.1021/jp0363287

The surface chemistry of amorphous silica. Zhuravlev model
journal, November 2000


Water−Silica Force Field for Simulating Nanodevices
journal, November 2006

  • Cruz-Chu, Eduardo R.; Aksimentiev, Aleksei; Schulten, Klaus
  • The Journal of Physical Chemistry B, Vol. 110, Issue 43
  • DOI: 10.1021/jp063896o

Molecular Simulations of Water and Ion Diffusion in Nanosized Mineral Fractures
journal, February 2009

  • Kerisit, Sebastien; Liu, Chongxuan
  • Environmental Science & Technology, Vol. 43, Issue 3
  • DOI: 10.1021/es8016045

Water confinement in nanoporous silica materials
journal, January 2014

  • Renou, Richard; Szymczyk, Anthony; Ghoufi, Aziz
  • The Journal of Chemical Physics, Vol. 140, Issue 4
  • DOI: 10.1063/1.4862648

Molecular dynamics simulations of cesium adsorption on illite nanoparticles
journal, March 2017

  • Lammers, Laura N.; Bourg, Ian C.; Okumura, Masahiko
  • Journal of Colloid and Interface Science, Vol. 490
  • DOI: 10.1016/j.jcis.2016.11.084

Molecular Dynamics Simulations of Water Structure and Diffusion in a 1 nm Diameter Silica Nanopore as a Function of Surface Charge and Alkali Metal Counterion Identity
journal, July 2018

  • Collin, Marie; Gin, Stéphane; Dazas, Baptiste
  • The Journal of Physical Chemistry C, Vol. 122, Issue 31
  • DOI: 10.1021/acs.jpcc.8b03902

Molecular and continuum hydrodynamics in graphene nanopores
journal, January 2013


Molecular simulation and continuum mechanics study of simple fluids in non-isothermal planar couette flows
journal, August 1997

  • Khare, Rajesh; de Pablo, Juan; Yethiraj, Arun
  • The Journal of Chemical Physics, Vol. 107, Issue 7
  • DOI: 10.1063/1.474570

Pressure-driven water flow through carbon nanotubes: Insights from molecular dynamics simulation
journal, February 2010


A new and effective method for thermostatting confined fluids
journal, February 2014

  • De Luca, Sergio; Todd, B. D.; Hansen, J. S.
  • The Journal of Chemical Physics, Vol. 140, Issue 5
  • DOI: 10.1063/1.4862544

Thermostat choice significantly influences water flow rates in molecular dynamics studies of carbon nanotubes
journal, May 2014


The influence of boundary conditions used in machine simulations on the structure of polar systems
journal, February 1980


Ewald summation for systems with slab geometry
journal, August 1999

  • Yeh, In-Chul; Berkowitz, Max L.
  • The Journal of Chemical Physics, Vol. 111, Issue 7
  • DOI: 10.1063/1.479595

Interfacial Water at Hydrophobic and Hydrophilic Surfaces: Slip, Viscosity, and Diffusion
journal, September 2009

  • Sendner, Christian; Horinek, Dominik; Bocquet, Lyderic
  • Langmuir, Vol. 25, Issue 18
  • DOI: 10.1021/la901314b

The shear viscosity of rigid water models
journal, March 2010

  • González, Miguel Angel; Abascal, José L. F.
  • The Journal of Chemical Physics, Vol. 132, Issue 9
  • DOI: 10.1063/1.3330544

Surface charge density on silica in alkali and alkaline earth chloride electrolyte solutions
journal, November 2005


Interaction of NaOH solutions with silica surfaces
journal, April 2018

  • Rimsza, J. M.; Jones, R. E.; Criscenti, L. J.
  • Journal of Colloid and Interface Science, Vol. 516
  • DOI: 10.1016/j.jcis.2018.01.049

Molecular electrometer and binding of cations to phospholipid bilayers
journal, January 2016

  • Catte, Andrea; Girych, Mykhailo; Javanainen, Matti
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 47
  • DOI: 10.1039/C6CP04883H

Accurate Binding of Sodium and Calcium to a POPC Bilayer by Effective Inclusion of Electronic Polarization
journal, April 2018

  • Melcr, Josef; Martinez-Seara, Hector; Nencini, Ricky
  • The Journal of Physical Chemistry B, Vol. 122, Issue 16
  • DOI: 10.1021/acs.jpcb.7b12510

Stern Layer Structure and Energetics at Mica–Water Interfaces
journal, April 2017

  • Bourg, Ian C.; Lee, Sang Soo; Fenter, Paul
  • The Journal of Physical Chemistry C, Vol. 121, Issue 17
  • DOI: 10.1021/acs.jpcc.7b01828

Comment on ‘‘Mean force potential for the calcium–chloride ion pair in water’’ [J. Chem. Phys. 99, 4229 (1993)]
journal, February 1995

  • Dang, Liem X.; Smith, David E.
  • The Journal of Chemical Physics, Vol. 102, Issue 8
  • DOI: 10.1063/1.468572

Electrokinetic Energy Conversion Efficiency in Nanofluidic Channels
journal, October 2006

  • van der Heyden, Frank H. J.; Bonthuis, Douwe Jan; Stein, Derek
  • Nano Letters, Vol. 6, Issue 10
  • DOI: 10.1021/nl061524l

Representation of Ion–Protein Interactions Using the Drude Polarizable Force-Field
journal, September 2014

  • Li, Hui; Ngo, Van; Da Silva, Mauricio Chagas
  • The Journal of Physical Chemistry B, Vol. 119, Issue 29
  • DOI: 10.1021/jp510560k

A reactive molecular dynamics simulation of the silica-water interface
journal, May 2010

  • Fogarty, Joseph C.; Aktulga, Hasan Metin; Grama, Ananth Y.
  • The Journal of Chemical Physics, Vol. 132, Issue 17
  • DOI: 10.1063/1.3407433

Molecular dynamics simulations of the interactions between TiO 2 nanoparticles and water with Na + and Cl , methanol, and formic acid using a reactive force field
journal, November 2012

  • Kim, Sung-Yup; van Duin, Adri C. T.; Kubicki, James D.
  • Journal of Materials Research, Vol. 28, Issue 3
  • DOI: 10.1557/jmr.2012.367

Metal Ion Modeling Using Classical Mechanics
journal, January 2017


Models of permeation in ion channels
journal, November 2001

  • Kuyucak, Serdar; Andersen, Olaf Sparre; Chung, Shin-Ho
  • Reports on Progress in Physics, Vol. 64, Issue 11
  • DOI: 10.1088/0034-4885/64/11/202

Transport phenomena in nanofluidics
journal, July 2008

  • Schoch, Reto B.; Han, Jongyoon; Renaud, Philippe
  • Reviews of Modern Physics, Vol. 80, Issue 3
  • DOI: 10.1103/RevModPhys.80.839

Short channel effects on electrokinetic energy conversion in solid-state nanopores
journal, April 2017

  • Zhang, Yan; He, Yuhui; Tsutsui, Makusu
  • Scientific Reports, Vol. 7, Issue 1
  • DOI: 10.1038/srep46661

Electrokinetic energy conversion in nanofluidic channels: Addressing the loose ends in nanodevice efficiency: Nanoanalysis
journal, November 2014


Hydrogen and Electric Power Generation from Liquid Microjets: Design Principles for Optimizing Conversion Efficiency
journal, June 2016

  • Schwierz, Nadine; Lam, Royce K.; Gamlieli, Zach
  • The Journal of Physical Chemistry C, Vol. 120, Issue 27
  • DOI: 10.1021/acs.jpcc.6b03788