The importance of chemical mechanisms in sonochemical modelling

Kalmár, Csanád; Turányi, Tamás; Zsély, István Gy.; Papp, Máté; Hegedűs, Ferenc

doi:10.1016/j.ultsonch.2022.105925

Cited by 28 publications

(38 citation statements)

References 78 publications

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“…[105]. It should be noted, however, that recently, Kalmár et al [106] pointed out that the results of numerical simulations on the amounts of chemical products, such as OH radicals, strongly depend on the chemical kinetics model used in the simulations. In the single-bubble system, nitrogen and oxygen in an air bubble chemically react to form NOx and HNOx inside the heated bubble at each violent collapse [107,108].…”

Section: Oh Production During Cavitationmentioning

confidence: 99%

On Some Aspects of Nanobubble-Containing Systems

Yasui

2022

Nanomaterials

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Theoretical studies are reviewed for bulk nanobubbles (ultrafine bubbles (UFBs)), which are gas bubbles smaller than 1 μm in diameter. The dynamic equilibrium model is discussed as a promising model for the stability of a UFB against dissolution; more than half of the surface of a UFB should be covered with hydrophobic material (impurity). OH radicals are produced during hydrodynamic or acoustic cavitation to produce UFBs. After stopping cavitation, OH radicals are generated through chemical reactions of H2O2 and O3 in the liquid water. The possibility of radical generation during the bubble dissolution is also discussed based on numerical simulations. UFBs are concentrated on the liquid surface according to the dynamic equilibrium model. As a result, rupture of liquid film is accelerated by the presence of UFBs, which results in a reduction in “surface tension”, measured by the du Noüy ring method. Finally, the interaction of UFBs with a solid surface is discussed.

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Section: Oh Production During Cavitationmentioning

confidence: 99%

On Some Aspects of Nanobubble-Containing Systems

Yasui

2022

Nanomaterials

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“…The heat and mass transfer between the bubble and the ambient liquid are also accounted for. For the simulation of chemical reactions, two mechanisms are used: the comprehensive GRI-Mech 3.0 [23] for the argon bubble, and the state-of-the-art H 2 /O 2 /H 2 O mechanism [24] for the oxygen bubble. The coupled simulation yields the category and quantity of radicals at each moment in the bubble collapse.…”

Section: Formulationmentioning

confidence: 99%

“…Owing to the huge number of reactions involved in this mechanism, the complete reaction data is not listed here but can be accessed from the database [23] . The H 2 /O 2 /H 2 O reaction mechanism [24] for the oxygen bubble contains the species O 3 and HO • 3 in addition to the radicals mentioned above. The rate parameters of the reactions are updated continuously and represent the latest development for the simulation of high-temperature gas reactions.…”

Section: Formulationmentioning

confidence: 99%

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Production and dispersion of free radicals from transient cavitation Bubbles: An integrated numerical scheme and applications

Peng

Qin

Jiang

et al. 2022

Ultrasonics Sonochemistry

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“…Details of the chemical kinetics model are described in References [ 40 , 69 , 70 , 71 , 72 ]. Recently, however, Kalmár et al [ 73 ] reported that the results of numerical simulations strongly depend on the chemical kinetics model used.…”

Section: Theoretical Modelmentioning

confidence: 99%

Production of O Radicals from Cavitation Bubbles under Ultrasound

Yasui

2022

Molecules

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In the present review, the production of O radicals (oxygen atoms) in acoustic cavitation is focused. According to numerical simulations of chemical reactions inside a bubble using an ODE model which has been validated through studies of single-bubble sonochemistry, not only OH radicals but also appreciable amounts of O radicals are generated inside a heated bubble at the violent collapse by thermal dissociation of water vapor and oxygen molecules. The main oxidant created inside an air bubble is O radicals when the bubble temperature is above about 6500 K for a gaseous bubble. However, the concentration and lifetime of O radicals in the liquid water around the cavitation bubbles are unknown at present. Whether O radicals play some role in sonochemical reactions in the liquid phase, which are usually thought to be dominated by OH radicals and H2O2, should be studied in the future.

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The importance of chemical mechanisms in sonochemical modelling

Cited by 28 publications

References 78 publications

On Some Aspects of Nanobubble-Containing Systems

On Some Aspects of Nanobubble-Containing Systems

Production and dispersion of free radicals from transient cavitation Bubbles: An integrated numerical scheme and applications

Production of O Radicals from Cavitation Bubbles under Ultrasound

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