Electrostatics of Nanoparticle–Wall Interactions within Nanochannels: Role of Double-Layer Structure and Ion–Ion Correlations

Sidhu, Inderbir S.; Frischknecht, Amalie L.; Atzberger, Paul J.

doi:10.1021/acsomega.8b01393

Title: Electrostatics of Nanoparticle–Wall Interactions within Nanochannels: Role of Double-Layer Structure and Ion–Ion Correlations

Journal Article · Tue Sep 18 00:00:00 EDT 2018 · ACS Omega

DOI:https://doi.org/10.1021/acsomega.8b01393· OSTI ID:1471273

Sidhu, Inderbir S. ^[1];

^[2];

^[1]

Department of Mathematics and Department of Mechanical Engineering, University of California at Santa Barbara, Santa Barbara, California 93106, United States
Center for Integrated Nanotechnologies, Sandia National Laboratories, Albuquerque, New Mexico 87185, United States

We perform computational investigations of the electrolyte-mediated interactions of charged nanoparticles with the walls of nanochannels. We investigate the role of discrete ion effects, valence, and electrolyte strength on nanoparticle- wall interactions. We find for some of the multivalent charge regimes that the like-charged nanoparticles and walls can have attractive interactions. We study in detail these interactions and the free-energy profile for the nanoparticle-wall separation. We find there are energy barriers and energy minima giving preferred nanoparticle locations in the channel near the center and at a distance near to but separated from the channel walls. We characterize contributions from surface overcharging, condensed layers, and overlap of ion double layers. We perform our investigations using coarse-grained particle-level simulations with Brownian dynamics, classical density functional theory, and the mean-field Poisson-Boltzmann theory. We discuss the implications of our results for phenomena in nanoscale devices.

View Journal Article

Cite

Export

Save

Research Organization:: Univ. of California, Santa Barbara, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR)

Grant/Contract Number:: SC0009254; NA0003525; DMS-0956210; DMS-1616353

OSTI ID:: 1471273

Alternate ID(s):: OSTI ID: 1508631

Journal Information:: ACS Omega, Journal Name: ACS Omega Vol. 3 Journal Issue: 9; ISSN 2470-1343

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 10 works

Citation information provided by
Web of Science

References (57)

Theory of the stability of strongly charged lyophobic sols and of the adhesion of strongly charged particles in solutions of electrolytes Derjaguin, B.; Landau, L. Progress in Surface Science, Vol. 43, Issue 1-4 https://doi.org/10.1016/0079-6816(93)90013-L	journal	May 1993
E FFECTIVE I NTERACTIONS B ETWEEN E LECTRIC D OUBLE L AYERS Hansen, Jean-Pierre; Löwen, Hartmut Annual Review of Physical Chemistry, Vol. 51, Issue 1 https://doi.org/10.1146/annurev.physchem.51.1.209	journal	October 2000
Electrostatics of nanosystems: Application to microtubules and the ribosome Baker, N. A.; Sept, D.; Joseph, S. Proceedings of the National Academy of Sciences, Vol. 98, Issue 18, p. 10037-10041 https://doi.org/10.1073/pnas.181342398	journal	August 2001
Attraction between Like-Charged Macroions by Coulomb Depletion Allahyarov, E.; D'Amico, I.; Löwen, H. Physical Review Letters, Vol. 81, Issue 6 https://doi.org/10.1103/PhysRevLett.81.1334	journal	August 1998
Numerical challenges in the application of density functional theory to biology and nanotechnology Frink, L. J. D.; Salinger, A. G.; Sears, M. P. Journal of Physics: Condensed Matter, Vol. 14, Issue 46 https://doi.org/10.1088/0953-8984/14/46/320	journal	November 2002
Condensation of DNA by multivalent cations: Considerations on mechanism Bloomfield, Victor A. Biopolymers, Vol. 31, Issue 13 https://doi.org/10.1002/bip.360311305	journal	November 1991
Role of Repulsive Forces in Determining the Equilibrium Structure of Simple Liquids Weeks, John D.; Chandler, David; Andersen, Hans C. The Journal of Chemical Physics, Vol. 54, Issue 12 https://doi.org/10.1063/1.1674820	journal	June 1971
Primitive model electrolytes. II. The symmetrical electrolyte Valleau, John P.; Cohen, L. Kenneth; Card, Damon N. The Journal of Chemical Physics, Vol. 72, Issue 11 https://doi.org/10.1063/1.439093	journal	June 1980
Primitive model electrolytes. I. Grand canonical Monte Carlo computations Valleau, John P.; Cohen, L. Kenneth The Journal of Chemical Physics, Vol. 72, Issue 11 https://doi.org/10.1063/1.439092	journal	June 1980
Interactions between charged spheres in divalent counterion solution Grønbech-Jensen, Niels; Beardmore, Keith M.; Pincus, Philip Physica A: Statistical Mechanics and its Applications, Vol. 261, Issue 1-2 https://doi.org/10.1016/S0378-4371(98)00369-0	journal	December 1998
Analytic Theory for Dilute Colloids in a Charged Slit Gillespie, Dirk The Journal of Physical Chemistry B, Vol. 114, Issue 12 https://doi.org/10.1021/jp9121276	journal	March 2010
DNA condensation in two dimensions Koltover, I.; Wagner, K.; Safinya, C. R. Proceedings of the National Academy of Sciences, Vol. 97, Issue 26 https://doi.org/10.1073/pnas.97.26.14046	journal	December 2000
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
The role of multipoles in counterion-mediated interactions between charged surfaces: strong and weak coupling Kanduč, M.; Naji, A.; Jho, Y. S. Journal of Physics: Condensed Matter, Vol. 21, Issue 42 https://doi.org/10.1088/0953-8984/21/42/424103	journal	September 2009
Ewald summation for systems with slab geometry Yeh, In-Chul; Berkowitz, Max L. The Journal of Chemical Physics, Vol. 111, Issue 7 https://doi.org/10.1063/1.479595	journal	August 1999
Like-charge attractions in metastable colloidal crystallites Larsen, Amy E.; Grier, David G. Nature, Vol. 385, Issue 6613 https://doi.org/10.1038/385230a0	journal	January 1997
Effect of particle size and Debye length on order parameters of colloidal silica suspensions under confinement Zeng, Yan; Grandner, Stefan; Oliveira, Cristiano L. P. Soft Matter, Vol. 7, Issue 22 https://doi.org/10.1039/c1sm05971h	journal	January 2011
Engineered Nanoparticles and Their Identification Among Natural Nanoparticles Zänker, H.; Schierz, A. Annual Review of Analytical Chemistry, Vol. 5, Issue 1 https://doi.org/10.1146/annurev-anchem-062011-143130	journal	July 2012
Role of geometrical shape in like-charge attraction of DNA Kuron, Michael; Arnold, Axel The European Physical Journal E, Vol. 38, Issue 3 https://doi.org/10.1140/epje/i2015-15020-9	journal	March 2015
Interaction between particles suspended in solutions of macromolecules Asakura, Sho; Oosawa, Fumio Journal of Polymer Science, Vol. 33, Issue 126 https://doi.org/10.1002/pol.1958.1203312618	journal	December 1958
Toward Quantitative Coarse-Grained Models of Lipids with Fluids Density Functional Theory Frink, Laura J. Douglas; Frischknecht, Amalie L.; Heroux, Michael A. Journal of Chemical Theory and Computation, Vol. 8, Issue 4 https://doi.org/10.1021/ct200707b	journal	March 2012
Efficiently accounting for ion correlations in electrokinetic nanofluidic devices using density functional theory Gillespie, Dirk; Khair, Aditya S.; Bardhan, Jaydeep P. Journal of Colloid and Interface Science, Vol. 359, Issue 2 https://doi.org/10.1016/j.jcis.2011.03.088	journal	July 2011
On Interaction between Two Bodies Immersed in a Solution of Macromolecules Asakura, Sho; Oosawa, Fumio The Journal of Chemical Physics, Vol. 22, Issue 7 https://doi.org/10.1063/1.1740347	journal	July 1954
Density Functional Study of the Electric Double Layer Formed by a High Density Electrolyte Henderson, Douglas; Lamperski, Stanisław; Jin, Zhehui The Journal of Physical Chemistry B, Vol. 115, Issue 44 https://doi.org/10.1021/jp2078105	journal	November 2011
Comments on P3M, FMM, and the Ewald method for large periodic Coulombic systems Pollock, E. L.; Glosli, Jim Computer Physics Communications, Vol. 95, Issue 2-3 https://doi.org/10.1016/0010-4655(96)00043-4	journal	June 1996
Electrokinetics in nanochannels Baldessari, Fabio Journal of Colloid and Interface Science, Vol. 325, Issue 2 https://doi.org/10.1016/j.jcis.2008.06.007	journal	September 2008
Parallel Segregated Schur Complement Methods for Fluid Density Functional Theories Heroux, Michael A.; Salinger, Andrew G.; Frink, Laura J. D. SIAM Journal on Scientific Computing, Vol. 29, Issue 5 https://doi.org/10.1137/060661594	journal	January 2007
Multi-scale simulation method for electroosmotic flows Guo, Lin; Chen, Shiyi; Robbins, Mark O. The European Physical Journal Special Topics, Vol. 225, Issue 8-9 https://doi.org/10.1140/epjst/e2016-60146-3	journal	October 2016
Correlation and image charge effects in electric double layers Kjellander, Roland; Marcělja, Stjepan Chemical Physics Letters, Vol. 112, Issue 1 https://doi.org/10.1016/0009-2614(84)87039-6	journal	November 1984
Density functional theory of the electrical double layer: the RFD functional Gillespie, Dirk; Valiskó, Mónika; Boda, Dezso Journal of Physics: Condensed Matter, Vol. 17, Issue 42 https://doi.org/10.1088/0953-8984/17/42/002	journal	October 2005
Depletion and double layer forces acting between charged particles in solutions of like-charged polyelectrolytes and monovalent salts Moazzami-Gudarzi, Mohsen; Maroni, Plinio; Borkovec, Michal Soft Matter, Vol. 13, Issue 18 https://doi.org/10.1039/C7SM00314E	journal	January 2017
Monte Carlo, density functional theory, and Poisson–Boltzmann theory study of the structure of an electrolyte near an electrode Boda, Dezsö; Fawcett, W. Ronald; Henderson, Douglas The Journal of Chemical Physics, Vol. 116, Issue 16 https://doi.org/10.1063/1.1464826	journal	April 2002
A practical integral equation for the structure and thermodynamics of hard sphere Coulomb fluids Zwanikken, Jos W.; Jha, Prateek K.; de la Cruz, Monica Olvera The Journal of Chemical Physics, Vol. 135, Issue 6 https://doi.org/10.1063/1.3624809	journal	August 2011
Microfluidics: Fluid physics at the nanoliter scale Squires, Todd M.; Quake, Stephen R. Reviews of Modern Physics, Vol. 77, Issue 3 https://doi.org/10.1103/RevModPhys.77.977	journal	October 2005
Comparison of Molecular Dynamics with Classical Density Functional and Poisson–Boltzmann Theories of the Electric Double Layer in Nanochannels Lee, Jonathan W.; Nilson, Robert H.; Templeton, Jeremy A. Journal of Chemical Theory and Computation, Vol. 8, Issue 6 https://doi.org/10.1021/ct3001156	journal	May 2012
Towards a microscopic theory of wetting by ionic solutions. I. Surface properties of the semi-primitive model Oleksy, Anna; Hansen, Jean-Pierre Molecular Physics, Vol. 104, Issue 18 https://doi.org/10.1080/00268970600864491	journal	September 2006
Effect of Electrical Double-Layer Overlap on the Electroosmotic Flow in Packed-Capillary Columns Wan, Qian-Hong Analytical Chemistry, Vol. 69, Issue 3 https://doi.org/10.1021/ac960478e	journal	February 1997
Electrophoretic mobility of a spherical nanoparticle in a nanochannel Liu, Yu-Wei; Pennathur, Sumita; Meinhart, Carl D. Physics of Fluids, Vol. 26, Issue 11 https://doi.org/10.1063/1.4901330	journal	November 2014
A Monte Carlo study of an electrical double layer Torrie, G. M.; Valleau, J. P. Chemical Physics Letters, Vol. 65, Issue 2 https://doi.org/10.1016/0009-2614(79)87078-5	journal	August 1979
Simulations of non-neutral slab systems with long-range electrostatic interactions in two-dimensional periodic boundary conditions Ballenegger, V.; Arnold, A.; Cerdà, J. J. The Journal of Chemical Physics, Vol. 131, Issue 9 https://doi.org/10.1063/1.3216473	journal	January 2009
Mechanism of attraction between like-charged particles in aqueous solution Nagornyak, Ekaterina; Yoo, Hyok; Pollack, Gerald H. Soft Matter, Vol. 5, Issue 20 https://doi.org/10.1039/b905080a	journal	January 2009
Transport mechanisms in nanopores and nanochannels: can we mimic nature? Tagliazucchi, Mario; Szleifer, Igal Materials Today, Vol. 18, Issue 3 https://doi.org/10.1016/j.mattod.2014.10.020	journal	April 2015
Density-functional theory of spherical electric double layers and ζ potentials of colloidal particles in restricted-primitive-model electrolyte solutions Yu, Yang-Xin; Wu, Jianzhong; Gao, Guang-Hua The Journal of Chemical Physics, Vol. 120, Issue 15 https://doi.org/10.1063/1.1676121	journal	April 2004
A self-consistent phase-field approach to implicit solvation of charged molecules with Poisson–Boltzmann electrostatics Sun, Hui; Wen, Jiayi; Zhao, Yanxiang The Journal of Chemical Physics, Vol. 143, Issue 24 https://doi.org/10.1063/1.4932336	journal	October 2015
Binding of Similarly Charged Plates with Counterions Only Moreira, André G.; Netz, Roland R. Physical Review Letters, Vol. 87, Issue 7 https://doi.org/10.1103/PhysRevLett.87.078301	journal	July 2001
Long-Range Electrostatic Attractions between Identically Charged Particles in Confined Geometries: An Unresolved Problem Sader, John E.; Chan, Derek Y. C. Journal of Colloid and Interface Science, Vol. 213, Issue 1 https://doi.org/10.1006/jcis.1999.6131	journal	May 1999
Counterion-Condensation-Induced Collapse of Highly Charged Polyelectrolytes Schiessel, H.; Pincus, P. Macromolecules, Vol. 31, Issue 22 https://doi.org/10.1021/ma980823x	journal	November 1998
Charge fluctuations and counterion condensation Lau, A. W. C.; Lukatsky, D. B.; Pincus, P. Physical Review E, Vol. 65, Issue 5 https://doi.org/10.1103/PhysRevE.65.051502	journal	April 2002
Simple Simulations of DNA Condensation Stevens, Mark J. Biophysical Journal, Vol. 80, Issue 1 https://doi.org/10.1016/S0006-3495(01)76000-6	journal	January 2001
Measuring the size and charge of single nanoscale objects in solution using an electrostatic fluidic trap Mojarad, Nassiredin; Krishnan, Madhavi Nature Nanotechnology, Vol. 7, Issue 7 https://doi.org/10.1038/nnano.2012.99	journal	June 2012
Electrophoretic mobility of spherical particles in bounded domain Liu, Yu-Wei; Pennathur, Sumita; Meinhart, Carl D. Journal of Colloid and Interface Science, Vol. 461 https://doi.org/10.1016/j.jcis.2015.08.039	journal	January 2016
Charged Nanoparticle Attraction in Multivalent Salt Solution: A Classical-Fluids Density Functional Theory and Molecular Dynamics Study Salerno, K. Michael; Frischknecht, Amalie L.; Stevens, Mark J. The Journal of Physical Chemistry B, Vol. 120, Issue 26 https://doi.org/10.1021/acs.jpcb.6b01392	journal	April 2016
The nature of the liquid-vapour interface and other topics in the statistical mechanics of non-uniform, classical fluids Evans, R. Advances in Physics, Vol. 28, Issue 2 https://doi.org/10.1080/00018737900101365	journal	April 1979
Like-charge attraction in a slit system: pressure components for the primitive model and molecular solvent simulations Pegado, Luís; Jönsson, Bo; Wennerström, Håkan Journal of Physics: Condensed Matter, Vol. 20, Issue 49 https://doi.org/10.1088/0953-8984/20/49/494235	journal	November 2008
Strong-coupling theory for counter-ion distributions Moreira, A. G.; Netz, R. R. Europhysics Letters (EPL), Vol. 52, Issue 6 https://doi.org/10.1209/epl/i2000-00495-1	journal	December 2000
Fluctuating Hydrodynamics Methods for Dynamic Coarse-Grained Implicit-Solvent Simulations in LAMMPS Wang, Y.; Sigurdsson, J. K.; Atzberger, P. J. SIAM Journal on Scientific Computing, Vol. 38, Issue 5 https://doi.org/10.1137/15M1026390	journal	January 2016
Zeta potential of microfluidic substrates: 1. Theory, experimental techniques, and effects on separations Kirby, Brian J.; Hasselbrink, Ernest F. ELECTROPHORESIS, Vol. 25, Issue 2 https://doi.org/10.1002/elps.200305754	journal	January 2004

Similar Records

Fluctuating hydrodynamic methods for fluid-structure interactions in confined channel geometries

Journal Article · Sat Dec 30 00:00:00 EST 2017 · Applied Mathematics and Mechanics · OSTI ID:1471273

Wang, Y.; Lei, H.; Atzberger, P. J.

Tree-inspired lignin microrods-based composite heterogeneous nanochannels for ion transport and osmotic energy harvesting

Journal Article · Fri Feb 04 00:00:00 EST 2022 · Energy Conversion and Management · OSTI ID:1471273

Cheng, Peng; Chen, Sheng; Li, Xin; +3 more

Specific Ion and Electric Field Controlled Diverse Ion Distribution and Electroosmotic Transport in a Polyelectrolyte Brush Grafted Nanochannel

Journal Article · Thu Dec 01 00:00:00 EST 2022 · Journal of Physical Chemistry. B · OSTI ID:1471273

Pial, Turash Haque; Das, Siddhartha

Related Subjects

77 NANOSCIENCE AND NANOTECHNOLOGY
42 ENGINEERING
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
97 MATHEMATICS AND COMPUTING

Title: Electrostatics of Nanoparticle–Wall Interactions within Nanochannels: Role of Double-Layer Structure and Ion–Ion Correlations

Citation Formats

References (57)

Similar Records

Related Subjects