Multiscale Design of Nanomaterial Synthesis

Main content

The dynamics of aerosol reactors and product nanoparticle characteristics span 10 and 15 orders of magnitude in length and time and thus systematic process design requires models for different length and time scales. These models can be distinguished into continuum, mesoscale, molecular dynamics and quantum mechanics ones that are interconnected for multiscale process design. Here, efficient models are developed to explore particle formation and dynamics:
Continuum models are attractive as they help to improve process yields and accelerate the scale-up for synthesis of new products. Mesoscale models are used to determine the evolving particle structure during coalescence from known sintering rates (Eggerdorfer et al. 2011) or obtain fractal-like particle transport rates (e.g. deposition) or calculate the coagulation rate of dense aerosols (Heine & Pratsinis, 2007). Molecular dynamics (MD) models accounting for interatomic interactions give the sintering or coalescence rate of two particles (Buesser et al., 2011) when appropriate potentials are known. Quantum mechanics models encompassing density functional theory and statistical mechanics give chemical reaction rates and mechanisms or the potentials used in molecular dynamics, accounting for the electronic structure of matter.

Recent, relevant references:

  1. Eggersdorfer, M. L., D. Kadau, H. J. Herrmann and S. E. Pratsinis, Langmuir, 27, (10), 6358-6367 (2011).
  2. Heine, M. C. and S. E. Pratsinis, Langmuir, 23, (13), 9882-9890 (2007).
  3. Buesser, B., A. J. Gröhn and S. E. Pratsinis, J.Phys. Chem. C, 115, (22), 11030-51103 (2011).
 
 
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