Predicting Outcomes of Nanoparticle Attachment by Connecting Atomistic, Interfacial, Particle, and Aggregate Scales
Source abstract
Abstract
Predicting nanoparticle aggregation and attachment phenomena requires a rigorous understanding of the interplay among crystal structure, particle morphology, surface chemistry, solution conditions, and interparticle forces, yet no comprehensive picture exists. We used an integrated suite of experimental, theoretical, and simulation methods to resolve the effect of solution pH on the aggregation of boehmite nanoplatelets, a case study with important implications for the environmental management of legacy nuclear waste. Real-time observations showed that the particles attach preferentially along the (010) planes at pH 8.5 and the (101) planes at pH 11. To rationalize these results, we established the connection between key physicochemical phenomena across the relevant length scales. Starting from molecular-scale simulations of surface hydroxyl reactivity, we developed an interfacial-scale model of the corresponding electrostatic potentials, with subsequent particle-scale calculations of the resulting driving forces allowing successful prediction of the attachment modes. Finally, we scaled these phenomena to understand the collective structure at the aggregate-scale . Our results indicate that facet-specific differences in surface chemistry produce heterogeneous surface charge distributions that are coupled to particle anisotropy and shape-dependent hydrodynamic forces, to play a key role in controlling aggregation behavior.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Iron oxide chemistry and applications · Coagulation and Flocculation Studies · Pickering emulsions and particle stabilization
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Pacific Northwest National Laboratory, Richland, Washington 99354, United States
Department of Chemistry, Washington State University, Pullman, Washington 99164, United States
Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37830, United States
College of Computing, Engineering & Construction, University of North Florida, 1 UNF Drive, Jacksonville, Florida 32224, United States
Department of Crop and Soil Sciences, Washington State University, Pullman, Washington 99164, United States
University of Manchester, Manchester M13 9PL, United Kingdom
Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, Maryland 20889-6102, United States
Department of Materials Science and Engineering, J. Clark School of Engineering, University of Maryland, College Park, Maryland 20742, United States
Department of Chemistry, University of Utah, 315 1400 East, Salt Lake City, Utah 84112, United States
Department of Materials Science and Engineering, University of Washington, Seattle, Washington 98195, United States
Levich Institute and Department of Chemical Engineering, CUNY City College of New York, New York, New York 10031, United States
Funding
Pacific Northwest National Laboratory
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