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Title: Self-consistent description of electrokinetic phenomena in particle-based simulations

Abstract

A new computational method is presented for study suspensions of charged particles undergoing fluctuating hydrodynamic and electrostatic interactions. The proposed model is appropriate for polymers, proteins, and porous particles embedded in a continuum electrolyte. A self-consistent Langevin description of the particles is adopted in which hydrodynamic and electrostatic interactions are included through a Green's function formalism. An Ewald-like split is adopted in order to satisfy arbitrary boundary conditions for the Stokeslet and Poisson Green functions, thereby providing a formalism that is applicable to any geometry and that can be extended to deformable objects. The convection-diffusion equation for the continuum ions is solved simultaneously considering Nernst-Planck diffusion. In conclusion, the method can be applied to systems at equilibrium and far from equilibrium. Its applicability is demonstrated in the context of electrokinetic motion, where it is shown that the ionic clouds associated with individual particles can be severely altered by the flow and concentration, leading to intriguing cooperative effects.

Authors:
ORCiD logo [1];  [2]
+ Show Author Affiliations
  1. Univ. Nacional de Colombia, Medellin (Colombia); Univ. of Chicago, IL (United States); Univ. of Wisconsin, Madison, WI (United States)
  2. Univ. of Chicago, IL (United States); Argonne National Lab. (ANL), Argonne, IL (United States)
Publication Date:
Research Org.:
Argonne National Laboratory (ANL), Argonne, IL (United States)
Sponsoring Org.:
National Institutes of Health (NIH); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1352852
Alternate Identifier(s):
OSTI ID: 1228653
Grant/Contract Number:  
AC02-06CH11357; HG000225
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 143; Journal Issue: 1; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Electrokinetic phenomena; Proteins; Cooperative effect; Chemical bonding; Plasma properties and parameters; Electrophoresis; Computational methods; Brownian motion; Electrostatics; Electrolytes

Citation Formats

Hernández-Ortiz, Juan P., and de Pablo, Juan J. Self-consistent description of electrokinetic phenomena in particle-based simulations. United States: N. p., 2015. Web. doi:10.1063/1.4923342.
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Hernández-Ortiz, Juan P., & de Pablo, Juan J. Self-consistent description of electrokinetic phenomena in particle-based simulations. United States. https://doi.org/10.1063/1.4923342
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Hernández-Ortiz, Juan P., and de Pablo, Juan J. Thu . "Self-consistent description of electrokinetic phenomena in particle-based simulations". United States. https://doi.org/10.1063/1.4923342. https://www.osti.gov/servlets/purl/1352852.
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@article{osti_1352852,
title = {Self-consistent description of electrokinetic phenomena in particle-based simulations},
author = {Hernández-Ortiz, Juan P. and de Pablo, Juan J.},
abstractNote = {A new computational method is presented for study suspensions of charged particles undergoing fluctuating hydrodynamic and electrostatic interactions. The proposed model is appropriate for polymers, proteins, and porous particles embedded in a continuum electrolyte. A self-consistent Langevin description of the particles is adopted in which hydrodynamic and electrostatic interactions are included through a Green's function formalism. An Ewald-like split is adopted in order to satisfy arbitrary boundary conditions for the Stokeslet and Poisson Green functions, thereby providing a formalism that is applicable to any geometry and that can be extended to deformable objects. The convection-diffusion equation for the continuum ions is solved simultaneously considering Nernst-Planck diffusion. In conclusion, the method can be applied to systems at equilibrium and far from equilibrium. Its applicability is demonstrated in the context of electrokinetic motion, where it is shown that the ionic clouds associated with individual particles can be severely altered by the flow and concentration, leading to intriguing cooperative effects.},
doi = {10.1063/1.4923342},
journal = {Journal of Chemical Physics},
number = 1,
volume = 143,
place = {United States},
year = {Thu Jul 02 00:00:00 EDT 2015},
month = {Thu Jul 02 00:00:00 EDT 2015}
}
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https://doi.org/10.1063/1.4923342
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