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

Abstract

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.

Authors:
 [1]; ORCiD logo [2]; ORCiD logo [1]
  1. Univ. of California, Santa Barbara, CA (United States). Dept. of Mathematics and Dept. of Mechanical Engineering
  2. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Center for Integrated Nanotechnologies
Publication Date:
Research Org.:
Univ. of California, Santa Barbara, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF); USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR) (SC-21)
OSTI Identifier:
1471273
Alternate Identifier(s):
OSTI ID: 1508631
Grant/Contract Number:  
SC0009254; NA0003525; DMS-0956210; DMS-1616353
Resource Type:
Published Article
Journal Name:
ACS Omega
Additional Journal Information:
Journal Volume: 3; Journal Issue: 9; Journal ID: ISSN 2470-1343
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY; 42 ENGINEERING; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Sidhu, Inderbir S., Frischknecht, Amalie L., and Atzberger, Paul J. Electrostatics of Nanoparticle–Wall Interactions within Nanochannels: Role of Double-Layer Structure and Ion–Ion Correlations. United States: N. p., 2018. Web. doi:10.1021/acsomega.8b01393.
Sidhu, Inderbir S., Frischknecht, Amalie L., & Atzberger, Paul J. Electrostatics of Nanoparticle–Wall Interactions within Nanochannels: Role of Double-Layer Structure and Ion–Ion Correlations. United States. doi:10.1021/acsomega.8b01393.
Sidhu, Inderbir S., Frischknecht, Amalie L., and Atzberger, Paul J. Tue . "Electrostatics of Nanoparticle–Wall Interactions within Nanochannels: Role of Double-Layer Structure and Ion–Ion Correlations". United States. doi:10.1021/acsomega.8b01393.
@article{osti_1471273,
title = {Electrostatics of Nanoparticle–Wall Interactions within Nanochannels: Role of Double-Layer Structure and Ion–Ion Correlations},
author = {Sidhu, Inderbir S. and Frischknecht, Amalie L. and Atzberger, Paul J.},
abstractNote = {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.},
doi = {10.1021/acsomega.8b01393},
journal = {ACS Omega},
number = 9,
volume = 3,
place = {United States},
year = {2018},
month = {9}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1021/acsomega.8b01393

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