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Effect of deposition, detachment and aggregation processes on nanoparticle transport in porous media using Monte Carlo simulations

Hul, Gabriela and Seijo, Marianne and Carnal, Fabrice and Cornelis, Geert and Stoll, Serge (2021). Effect of deposition, detachment and aggregation processes on nanoparticle transport in porous media using Monte Carlo simulations. Environmental Science: Nano , 2223-2234
[Research article]

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Abstract

A novel off-lattice three-dimensional coarse-grained Monte Carlo model is developed to study engineered nanoparticle (ENP) behavior in porous media. Based on individual particle tracking and on the assumption that different physicochemical processes may occur with different probabilities, our model is used to independently evaluate the influence of homoaggregation, attachment and detachment processes on ENP transport and retention inside porous media made of colloidal collectors. The possibility of straining, i.e. trapping of ENPs or aggregates that are too large to pass pore necks, is also included in the model. The overall probability of ENP retention as a function of the above mentioned processes is quantified using functional tests in the form of a alpha(global)(t(ref)) retention parameter. High alpha(global)(t(ref)) values were obtained for moderate probabilities of homoaggregation between ENPs (alpha(ENP-ENP)) and very small probabilities of attachment between ENPs and collectors (alpha(att)), thus indicating the important role of homoaggregation and attachment in ENP retention. Moreover, attaching ENPs and large aggregates was found to cause pore neck enclosure and thus largely contributed to the straining of unbound ENPs. An analysis of depth distribution of retained ENPs revealed that, depending on the dominating conditions, the number of ENPs was decreasing monotonously or exponentially with depth. The introduction of the ENP detachment probability (alpha(det)) from collectors resulted in an increased ENP occurrence at the porous media matrix outlet. It was also found that different sets of alpha(det) and alpha(att) values, reflecting different ENPs and collector physicochemical properties and inter-particle forces, lead to identical alpha(global)(t(ref)) values. This constitutes an important outcome indicating that alpha(global)(t(ref)) values determined from functional tests are not mechanistic but operationally defined parameters and thus cannot be deemed predictive beyond these tests.

Authors/Creators:Hul, Gabriela and Seijo, Marianne and Carnal, Fabrice and Cornelis, Geert and Stoll, Serge
Title:Effect of deposition, detachment and aggregation processes on nanoparticle transport in porous media using Monte Carlo simulations
Series Name/Journal:Environmental Science: Nano
Year of publishing :2021
Page range:2223-2234
Number of Pages:12
Publisher:ROYAL SOC CHEMISTRY
ISSN:2051-8153
Language:English
Publication Type:Research article
Article category:Scientific peer reviewed
Version:Published version
Copyright:Creative Commons: Attribution-Noncommercial 3.0
Full Text Status:Public
Subjects:(A) Swedish standard research categories 2011 > 1 Natural sciences > 105 Earth and Related Environmental Sciences > Environmental Sciences (social aspects to be 507)
URN:NBN:urn:nbn:se:slu:epsilon-p-112748
Permanent URL:
http://urn.kb.se/resolve?urn=urn:nbn:se:slu:epsilon-p-112748
Additional ID:
Type of IDID
DOI10.1039/d1en00034a
Web of Science (WoS)000667210900001
ID Code:25004
Faculty:NJ - Fakulteten för naturresurser och jordbruksvetenskap
Department:(NL, NJ) > Dept. of Soil and Environment
(S) > Dept. of Soil and Environment
Deposited By: SLUpub Connector
Deposited On:24 Aug 2021 10:25
Metadata Last Modified:24 Aug 2021 10:31

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