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Comparison of a new mass-concentration, chain-reaction model with the population-balance model for early- and late-stage aggregation of shattered graphene oxide nanoparticles
Univ Leeds, Sch Earth & Environm, Earth Surface Sci Inst, Leeds LS2 9JT, W Yorkshire, England;Univ Liverpool, Sch Engn, Liverpool L69 3GH, Merseyside, England;Natl Tsing Hua Univ, Dept Biomed Engn & Environm Sci, 101,Sect 2,Kuang Fu Rd, Hsinchu 30013, Taiwan.ORCID iD: 0000-0002-5318-4320
Sheffield Hallam Univ, Dept Nat & Built Environm, Howard St, Sheffield S1 1WB, S Yorkshire, England.
Naresuan Univ, Fac Engn, Dept Civil Engn, Res Unit Integrated Nat Resources Remediat & Recl, Phitsanulok 65000, Thailand;Naresuan Univ, Fac Engn, Ctr Excellence Sustainabil Hlth Environm & Ind SH, Phitsanulok 65000, Thailand.ORCID iD: 0000-0003-2179-042X
Uppsala University, Disciplinary Domain of Science and Technology, Earth Sciences, Department of Earth Sciences, LUVAL.
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2019 (English)In: Colloids and Surfaces A: Physicochemical and Engineering Aspects, ISSN 0927-7757, E-ISSN 1873-4359, Vol. 582, article id 123862Article in journal (Refereed) Published
Abstract [en]

Aggregation as an essential mechanism impacting nanoparticle (NP) functionality, fate, and transport in the environment is currently modelled using population-balance equation (PBE) models which are computationally expensive when combined with other continuum-scale reactive transport models. We propose a new simple mass-concentration-based, chain-reaction modelling (CRM) framework to alleviate computational expenses of PBE and potentially to facilitate combination with other fate, transport, and reaction models. Model performance is compared with analytical PBE solution and a standard numerical PBE technique (fixed pivot, FP) by fitting against experimental data (i.e., hydrodynamic diameter and derived count rate of dynamic light scattering used as a representative of mass concentration) for early- and late-stage, aggregation of shattered graphene oxide (SGO) NP across a broad range of solution chemistries. In general, the CRM approach demonstrates a better match with the experimental data with a mean Nash-Sutcliffe model efficiency (NSE) coefficient of 0.345 than the FP model with a mean NSE of 0.29. Comparing model parameters (aggregation rate constant and fractal dimension) obtained from fitting CRM and FP to the experimental data, similar trends or ranges are obtained between the two approaches. Computationally, the modified CRM is an order-of-magnitude faster than the FP technique, suggesting that it can be a promising modelling framework for efficient and accurate modelling of NP aggregation. However, in the scope of this study, reaction rate coefficients of the CRM have been linked to collision frequencies based on simplified and empirical relationships which need improvement in future studies.

Place, publisher, year, edition, pages
ELSEVIER , 2019. Vol. 582, article id 123862
Keywords [en]
Nanoparticles, Environmental fate and transport, Early and late aggregation, Sedimentation, Chain reaction model, Mass concentration
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-396418DOI: 10.1016/j.colsurfa.2019.123862ISI: 000489727400021OAI: oai:DiVA.org:uu-396418DiVA, id: diva2:1368458
Available from: 2019-11-07 Created: 2019-11-07 Last updated: 2019-11-07Bibliographically approved

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Fagerlund, Fritjof

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Babakhani, PeymanPhenrat, TanaponFagerlund, FritjofWhittle, Karl R.
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