Molecular mechanistic insights towards aggregation of nano-biochar moderated by aromatic components in dissolved organic matter

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dc.contributor.authorZhou, Zheng
dc.contributor.authorLu, Meng
dc.contributor.authorHuang, Yu
dc.contributor.authorZhao, Changping
dc.contributor.authorWang, Yafeng
dc.contributor.authorPidou, Marc
dc.contributor.authorWu, Min
dc.contributor.authorChen, Quan
dc.contributor.authorJeffrey, Paul
dc.contributor.authorPan, Bo
dc.date.accessioned2025-03-20T15:16:09Z
dc.date.available2025-03-20T15:16:09Z
dc.date.freetoread2025-03-20
dc.date.issued2025-03-01
dc.date.pubOnline2025-02-27
dc.description.abstractNano-biochar (NBC) is a promising tool for sustainable remediation of contaminants in aquatic environments. However, the presence of ubiquitous ions and dissolved organic matter (DOM) can impact NBC aggregation, resulting in reduced application efficacy and potential ecological risks. Understanding and regulating NBC aggregation offers valuable insights for its deployment. This study integrated batch aggregation experiments, theoretical models, Fourier transform ion cyclotron resonance-mass spectrometry (FTICR-MS), and density functional theory (DFT) calculations to explore the behaviors and mechanisms of NBC aggregation with coexisting ions and model DOM. NBC aggregation kinetics followed the classical Derjaguin-Landau-Verwey-Overbeek (DLVO) theory in both NBC-ions and NBC-ions-fulvic acid (FA) solutions, indicating that the aggregation process is controlled by Van der Waals forces and electrostatic repulsion. Mono/di-valent electrolytes promoted NBC aggregation, whereas FA moderated it, with higher molecular weight FA fractions exhibiting superior performance. Three-dimensional excitation-emission (3D-EEM) fluorescence spectra and Parallel factor analysis (PARAFAC) analyses revealed that HA-like substances, followed by FA-like substances, can form a complex with ions, thereby moderating NBC aggregation. FTICR-MS scans identified lignin substances with aromatic structures as key components that effectively reduce the promoted NBC aggregation with coexisting mono/di-valent electrolytes. DFT calculations confirmed that the aromatic structures in FA spontaneously form complexes with electrolytes, thereby potentially regulating NBC aggregation. This research highlights potential strategies for regulating NBC applications and offers insights into the behavior of nanoparticles in aquatic environments.
dc.description.journalNameEnvironment International
dc.description.sponsorshipNational Natural Science Foundation of China
dc.description.sponsorshipThis research was supported by the National Natural Science Foundation of China (42130711, 42277399, 42307499, and 42467031), Yunnan Major Scientific and Technological Projects (202202AG050019).
dc.format.mediumPrint-Electronic
dc.identifier.citationZhou Z, Lu M, Huang Y, et al., (2025) Molecular mechanistic insights towards aggregation of nano-biochar moderated by aromatic components in dissolved organic matter. Environment International, Volume 197, March 2025, Article number 109350
dc.identifier.eissn1873-6750
dc.identifier.elementsID565661
dc.identifier.issn0160-4120
dc.identifier.paperNo109350
dc.identifier.urihttps://doi.org/10.1016/j.envint.2025.109350
dc.identifier.urihttps://dspace.lib.cranfield.ac.uk/handle/1826/23629
dc.identifier.volumeNo197
dc.languageEnglish
dc.language.isoen
dc.publisherElsevier
dc.publisher.urihttps://www.sciencedirect.com/science/article/pii/S0160412025001011?via%3Dihub
dc.rightsAttribution 4.0 Internationalen
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.subjectNanoparticles
dc.subjectComplexation
dc.subjectFourier transform ion cyclotron resonance
dc.subjectmass spectrometry
dc.subjectAggregation moderation
dc.subjectDissolved organic matter
dc.subject34 Chemical Sciences
dc.subject3406 Physical Chemistry
dc.subjectFourier transform ion cyclotron resonance-mass spectrometry
dc.subjectEnvironmental Sciences
dc.titleMolecular mechanistic insights towards aggregation of nano-biochar moderated by aromatic components in dissolved organic matter
dc.typeArticle
dc.type.subtypeJournal Article
dcterms.dateAccepted2025-02-22

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