Effects of carboxylic acids on nC60 aggregate formation

Chang, Xiaojun; Vikesland, Peter J.

doi:10.1016/j.envpol.2008.09.052

Cited by 32 publications

(42 citation statements)

References 18 publications

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“…In this scenario, ROS production is suppressed by aggregation (AS). Conditions that might lead to disaggregation of the nC 60 (e.g., interaction with organic ligands 25 or hydroxylation perhaps catalyzed by singlet oxygen generation on the surface of nC 60 26 ) will decrease the overall proximity of C 60 molecules in a given suspension, thereby leading to an increase in singlet oxygen production. The dashed green line in Figure 2 summarizes calculations of the fraction of triplet state cages predicted to be present in an aggregate consisting of hydrolxylated C 60 (fullerol) at fractal dimension 2.3.…”

Section: Model Results and Discussionmentioning

confidence: 99%

Theoretical Framework for Nanoparticle Reactivity as a Function of Aggregation State

2010

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Theory is developed that relates the reactivity of nanoparticles to the structure of aggregates they may form in suspensions. This theory is applied to consider the case of reactive oxygen species (ROS) generation by photosensitization of C 60 fullerenes. Variations in aggregate structure and size appear to account for an apparent paradox in ROS generation as calculated using values for the photochemical kinetics of fullerene (C 60 ) and its hydroxylated derivative, fullerol (C 60 (OH) [22][23][24] ) and assuming that structure varies between compact and fractal objects. A region of aggregation-suppressed ROS production is identified where interactions between the particles in compact aggregates dominate the singlet oxygen production. Intrinsic kinetic properties dominate when aggregates are small and/or are characterized by low fractal dimensions. Pseudoglobal sensitivity analysis of model input variables verifies that fractal dimension, and by extension aggregation state, is the most sensitive model parameter when kinetics are well-known. This theoretical framework qualitatively predicts ROS production by fullerol suspensions 2 orders of magnitude higher compared with aggregates of largely undifferentiated C 60 despite nearly an order of magnitude higher quantum yield for the undifferentiated C 60 based on measurements for single molecules. Similar to C 60 , other primary nanoparticles will exist as aggregates in many environmental and laboratory suspensions. This work provides a theoretical basis for understanding how the structure of nanoparticle aggregates may affect their reactivity.

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Section: Model Results and Discussionmentioning

confidence: 99%

Theoretical Framework for Nanoparticle Reactivity as a Function of Aggregation State

2010

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“…Graphene (G) is the newest member in the family of carbon allotropes and has emerged as the “celeb” material of the 21st century . In addition, once CNMs enter the environment, they will inevitably adsorb associated compounds . This adsorption is also likely to affect the environmental behavior and fate of CNMs …”

Section: Introductionmentioning

confidence: 99%

“…Low molecular weight organic acids (LOAs) produced in large quantities from the decomposition of plant and animal residues are an important part of DOM and have simple molecular structures . LOAs may also interact with CNPs to influence the stabilization of CNPs in natural waters . It is noteworthy that both LOAs and PAEs have been detected in the environment, and thus they have the opportunity to interact with each other.…”

Section: Introductionmentioning

confidence: 99%

“…LOAs may also interact with CNPs to influence the stabilization of CNPs in natural waters . It is noteworthy that both LOAs and PAEs have been detected in the environment, and thus they have the opportunity to interact with each other. Additionally, the molecular structures of many LOAs contain groups that can ionize under the pH range of most natural waters (6.5–8.5) .…”

Section: Introductionmentioning

confidence: 99%

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Elucidating Adsorption Mechanisms of Phthalate Esters upon Carbon Nanotubes/Graphene and Natural Organic Acid Competitive Effects in Water by DFT and MD Calculations

Wang

Chen

et al. 2015

Bulletin Korean Chem Soc

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“…4,5 Physicochemical interactions are of particular concern, as CNPs with high surface reactivity can interact with a variety of compounds in the aquatic environment, such as natural organic matter, 6,7 surfactants, 8,9 and environmentally relevant organic acids. 10 Numerous studies have attempted to address the effects of these interactions on the surface properties, 11 aggregation/deposition 12 and dispersion behavior, 13 as well as ecotoxicities of CNPs.…”

Section: Introductionmentioning

confidence: 99%

Impacts of C₆₀-Ionic Liquids (ILs) Interactions and IL Alkyl Chain Length on C₆₀Dispersion Behavior: Insights at the Molecular Level

Wang

Tang²,

Wang³

2014

Bulletin of the Korean Chemical Society

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Mechanisms underlying the impacts of interactions between carbon nanoparticles (CNPs) and ionic liquids (ILs) on the physicochemical behavior of CNPs need to be more full worked out. This manuscript describes a theoretical investigation at multiple levels on the interactions of fullerene C 60 with 21 imidazolium-based ILs of varying alkyl side chain lengths and anionic types and their impacts on C 60 dispersion behavior. Results show that π-cation interaction contributed to mechanism of the C 60 -IL interaction more than π-anion interaction. The calculated interaction energy (E INT ) indicates that C 60 can form stable complex with each IL molecule. Moreover, the direction of charge transfer occurred from IL to C 60 during the C 60 -IL interaction. Quantitative models were developed to evaluate the self-diffusion coefficient of C 60 (D fullerene ) in bulk ILs. Three interpretative molecular descriptors (heat of formation, E INT , and charge) that describe the C 60 -IL interactions and the alkyl side chain length were found to be determinants affecting D fullerene .

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Effects of carboxylic acids on nC60 aggregate formation

Cited by 32 publications

References 18 publications

Theoretical Framework for Nanoparticle Reactivity as a Function of Aggregation State

Theoretical Framework for Nanoparticle Reactivity as a Function of Aggregation State

Elucidating Adsorption Mechanisms of Phthalate Esters upon Carbon Nanotubes/Graphene and Natural Organic Acid Competitive Effects in Water by DFT and MD Calculations

Impacts of C₆₀-Ionic Liquids (ILs) Interactions and IL Alkyl Chain Length on C₆₀Dispersion Behavior: Insights at the Molecular Level

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Effects of carboxylic acids on nC60 aggregate formation

Cited by 32 publications

References 18 publications

Theoretical Framework for Nanoparticle Reactivity as a Function of Aggregation State

Theoretical Framework for Nanoparticle Reactivity as a Function of Aggregation State

Elucidating Adsorption Mechanisms of Phthalate Esters upon Carbon Nanotubes/Graphene and Natural Organic Acid Competitive Effects in Water by DFT and MD Calculations

Impacts of C60-Ionic Liquids (ILs) Interactions and IL Alkyl Chain Length on C60Dispersion Behavior: Insights at the Molecular Level

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Impacts of C₆₀-Ionic Liquids (ILs) Interactions and IL Alkyl Chain Length on C₆₀Dispersion Behavior: Insights at the Molecular Level