Electrostatics of Nanoparticle–Wall Interactions within Nanochannels: Role of Double-Layer Structure and Ion–Ion Correlations
| العنوان: | Electrostatics of Nanoparticle–Wall Interactions within Nanochannels: Role of Double-Layer Structure and Ion–Ion Correlations |
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| المؤلفون: | Amalie L. Frischknecht, Inderbir S Sidhu, Paul J. Atzberger |
| المصدر: | ACS Omega ACS Omega, Vol 3, Iss 9, Pp 11340-11353 (2018) |
| بيانات النشر: | American Chemical Society, 2018. |
| سنة النشر: | 2018 |
| مصطلحات موضوعية: | Materials science, Valence (chemistry), 010304 chemical physics, General Chemical Engineering, Nanoparticle, 02 engineering and technology, General Chemistry, Electrolyte, 021001 nanoscience & nanotechnology, Electrostatics, 01 natural sciences, Article, Ion, lcsh:Chemistry, lcsh:QD1-999, Chemical physics, 0103 physical sciences, Brownian dynamics, Density functional theory, 0210 nano-technology, Nanoscopic scale |
| الوصف: | 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. |
| اللغة: | English |
| تدمد: | 2470-1343 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::53e2540d99e7d4e9f3da8b9911881c85 http://europepmc.org/articles/PMC6644950 |
| حقوق: | OPEN |
| رقم الأكسشن: | edsair.doi.dedup.....53e2540d99e7d4e9f3da8b9911881c85 |
| قاعدة البيانات: | OpenAIRE |
Find this issue from the American Chemical Society | تدمد: | 24701343 |
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