Aggregation behavior of inorganic 2D nanomaterials beyond graphene: insights from molecular simulations and modified DLVO theory

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dc.contributor.author Mohona, Tashfia M.
dc.contributor.author Gupta, Anusha
dc.contributor.author Masud, Arvid
dc.contributor.author Chien, Szu-Chia
dc.contributor.author Lin, Li-Chiang
dc.contributor.author Nalam, Prathima C.
dc.contributor.author Aich, Nirupam
dc.date.accessioned 2019-03-27T06:42:08Z
dc.date.available 2019-03-27T06:42:08Z
dc.date.issued 2019-03
dc.identifier.citation Mohona, Tashfia M.; Gupta, Anusha; Masud, Arvid; Chien, Szu-Chia; Lin, Li-Chiang; Nalam, Prathima C. and Aich, Nirupam, "Aggregation behavior of inorganic 2D nanomaterials beyond graphene: insights from molecular simulations and modified DLVO theory", Environmental Science & Technology, DOI: 10.1021/acs.est.8b05180, Mar. 2019. en_US
dc.identifier.issn 0013-936X
dc.identifier.issn 1520-5851
dc.identifier.uri https://doi.org/10.1021/acs.est.8b05180
dc.identifier.uri https://repository.iitgn.ac.in/handle/123456789/4291
dc.description.abstract We report the comparative aggregation behavior of three emerging inorganic 2D nanomaterials (NMs): MoS2, WS2, and h-BN in aquatic media. Their aqueous dispersions were subjected to aggregation under varying concentrations of monovalent (NaCl) and divalent (CaCl2) electrolytes. Moreover, Suwanee River Natural Organic Matter (SRNOM) has been used to analyze the effect of natural macromolecules on 2D NM aggregation. An increase in electrolyte concentration resulted in electrical double-layer compression of the negatively charged 2D NMs, thus displaying classical Derjaguin-Landau-Verwey-Overbeek (DLVO) type interaction. The critical coagulation concentrations (CCC) have been estimated as 37, 60, and 19 mM NaCl and 3, 7.2, and 1.3 mM CaCl2 for MoS2, WS2, and h-BN, respectively. Theoretical predictions of CCC by modified DLVO theory have been found comparable to the experimental values when dimensionality of the materials is taken into account and a molecular modeling approach was used for calculating molecular level interaction energies between individual 2D NM nanosheets. Electrostatic repulsion has been found to govern colloidal stability of MoS2 and WS2 while the van der Waals attraction has been found to govern that of h-BN. SRNOM stabilizes the 2D NMs significantly possibly by electrosteric repulsion. The presence of SRNOM completely stabilized MoS2 and WS2 at both low and high ionic strengths. While h-BN still showed appreciable aggregation in the presence of SRNOM, the aggregation rates were decreased by 2.6- and 3.7-fold at low and high ionic strengths, respectively. Overall, h-BN nanosheets will have higher aggregation potential and thus limited mobility in the natural aquatic environment when compared to MoS2 and WS2. These results can also be used to mechanistically explain fate, transport, transformation, organismal uptake, and toxicity of inorganic 2D NMs in the natural ecosystems.
dc.description.statementofresponsibility by Tashfia M. Mohona, Anusha Gupta, Arvid Masud, Szu-Chia Chien, Li-Chiang Lin, Prathima C. Nalam and Nirupam Aich
dc.language.iso en en_US
dc.publisher American Chemical Society en_US
dc.title Aggregation behavior of inorganic 2D nanomaterials beyond graphene: insights from molecular simulations and modified DLVO theory en_US
dc.type Article en_US
dc.relation.journal Environmental Science & Technology


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