Silica nanocluster binding rate coefficients from molecular dynamics trajectory calculations

Goudeli, Eirini; Lee, Jihyeon; Hogan, Christopher J.

doi:10.1016/j.jaerosci.2020.105558

Cited by 17 publications

(9 citation statements)

References 69 publications

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“…For example, MD has been employed for the analysis of droplet evaporation, precursor reaction, particle nucleation, , particle–particle interactions (e.g., adhesion, coalescence/sintering, and crystal-phase transformation), and gas–surface interactions, among others. Recent reviews ,,,− also emphasize the importance of MD simulation with regard to the gas-phase particle synthesis and extensively discuss the large variety of nanomaterials that has already been investigated by MD (e.g., soot, TiO 2 , ,,,,− SiO 2 , Si, − Cu, Ag, Au, Ag–Au, Au–Mg, Si–Ag, etc.). To highlight the potential of MD in the context of multiscale modeling of flame aerosol synthesis, this section will solely address some paradigms, such as the derivation of sinter kinetics, crystal-phase transformations, and precursor kinetics, that have been conducted exclusively for single metal oxides (i.e., TiO 2 ).…”

Section: Principles In Process Design and Computational Reactor Modelingmentioning

confidence: 99%

Synthesis of Metal Oxide Nanoparticles in Flame Sprays: Review on Process Technology, Modeling, and Diagnostics

Meierhofer

Fritsching

2021

Energy Fuels

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The gas synthesis of nanoparticles has gained major interest by different industries and research groups for the development of new materials and their subsequent implementation in numerous devices and applications. Actually, there are numerous research and application activities in flame-based nanoparticle production, mainly focusing on the process and its development, the in situ and ex situ analyses in experiments and simulations and new material and material combination developments. This review provides an overview on the flame synthesis of metal oxide nanoparticles and focuses in particular on the process design of flame spray pyrolysis (FSP). The first part of this review describes the historical background of flame-based particle production and further summarizes the emerging developments, achievements, and trends during the past 2 decades. The second part covers a general process overview of the flame aerosol-based manufacturing by explaining the key aspects of synthesis (chemical raw materials, metal precursors, solvents, and reactor configurations), in situ conditioning approaches, and powder and byproduct collection, along with additional post-processing steps (storage, handling, and modification). Applications of flame-made nanoparticles involve catalysts, gas sensors, energy storage materials, and nanotoxicity studies, among others, which will not be discussed in detail but are overviewed by listing the latest reviews of the respective field. The third part focuses on the growth mechanisms of solid particle products in liquid droplet/spray pyrolysis (liquid-to-particle and gas-to-particle conversion). The concept of characteristic process times is then exemplified for a lab-scaled FSP reactor, while afterward, particle dynamics and continuum models for reactor simulation are reviewed. The fourth part is a survey of more than 20 different diagnostic techniques that are commonly employed for characterization of reactive sprays and flame-made powders. We briefly explain the metrology basics of each method, indicate advantages and limitations, and present exemplary measurement results that have been acquired on flame reactor facilities for particle synthesis. Finally, we summarize the review and address some current challenges that might potentially shape the near future of nanoparticle synthesis in flame sprays.

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Section: Principles In Process Design and Computational Reactor Modelingmentioning

confidence: 99%

Synthesis of Metal Oxide Nanoparticles in Flame Sprays: Review on Process Technology, Modeling, and Diagnostics

Meierhofer

Fritsching

2021

Energy Fuels

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“…While neglecting long-range interactions between molecules systematically underestimates the collision rates, [28][29][30][31] the enhancement factor for weakly interacting neutral molecules, such as CO 2 , is likely to be rather small. In equilibrium with bulk liquid (i.e.…”

Section: Theoretical Framework Of Nucleationmentioning

confidence: 99%

“…Also the effect of long-range interactions and possible non-accomodation of collision rates are neglected in the classical view of nucletion. [28][29][30][31]…”

Section: Simulation-based Improvement On Cntmentioning

confidence: 99%

Homogeneous nucleation of carbon dioxide in supersonic nozzles II: molecular dynamics simulations and properties of nucleating clusters

Halonen

Tikkanen

Reischl

et al. 2021

Phys. Chem. Chem. Phys.

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“…Particles stick inelastically upon collision with a sticking probability of unity. This is a reasonably good assumption for flame-made (amorphous), small silica nanoclusters (0.5-1 nm) exhibiting sticking probability of 1 for impact velocities at least up to 1,000 m/s, 32 as well as for larger amorphous silica spheres with radii up to 15 nm, 33 as evidenced by molecular dynamics simulations. Here, at least 92% of the 0.5 nm-initial primary particles travel with velocities lower than 1,000 m/s.…”

Section: Numerical Implementationmentioning

confidence: 54%

Structure and dynamics of fractal‐like particles made by agglomeration and sintering

Eggersdorfer

Goudeli

2020

AIChE Journal

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The growth of silica nanoparticles by agglomeration and viscous flow sintering is studied from free molecular to transition regime by off-lattice event-driven (ED) simulations. Coagulation by simultaneous agglomeration and sintering takes place at high temperature environments, where sintering and collision rates are comparable. The effect of temperature on aggregate mobility and gyration radii, particle morphology, and collisional enhancement is elucidated. The ratio between the characteristic sintering time and characteristic collision time controls the particle size and structure, quantified by the mass fractal dimension. The aggregate morphology depends solely on the ratio of characteristic times and is insensitive to the process temperature. When sintering is negligible, the overall collision frequency is 90% larger than that predicted by the classic Fuchs collision kernel for monodisperse agglomerates, in agreement with experiments. The ED-obtained quasi-self-preserving size distributions are consistent with mobility size distributions measured in hot-wall reactors and flame sprays.

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Silica nanocluster binding rate coefficients from molecular dynamics trajectory calculations

Cited by 17 publications

References 69 publications

Synthesis of Metal Oxide Nanoparticles in Flame Sprays: Review on Process Technology, Modeling, and Diagnostics

Synthesis of Metal Oxide Nanoparticles in Flame Sprays: Review on Process Technology, Modeling, and Diagnostics

Homogeneous nucleation of carbon dioxide in supersonic nozzles II: molecular dynamics simulations and properties of nucleating clusters

Structure and dynamics of fractal‐like particles made by agglomeration and sintering

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