Simulations of Nanoparticle Synthesis

Nanoparticles form the basis of many novel materials. A core competence at the IVG is the synthesis of such particles in gas-phase flow reactors. The modeling and simulation of particle-laden, chemically reacting flows is essential to improve the understanding of the processes, to design of reactors and to scale-up laboratory experiments to production facilities.

The modeling is based on the implementation of physical models in our Inhouse Code PsiPhi as well as the expansion of the open sourced CFD Software OpenFOAM by introducing of new libraries and flow solvers. The resulting simulation results were justified by experimental or analytical memory whereby the models were validated.

The following employees are currently working on projects in the area of Nanoparticle Synthesis:

· Simulations of the nanoparticle synthesis in low pressure flame reactors
· Simulations of the nanoparticle synthesis in spray flame reactors
· Simulations of a microwave plasma reactor
· Simulations of a hot wall reactor

The following employees are currently working on projects in the area of Nanoparticle Synthesis:

  • Johannes Sellman - Simulations of nanparticle synthesis in laminar low pressure reactors and spray flames.
  • Patrick Wollny - Simulations of detailed nanoparticle synthesis in laminar reactors.
  • Efim Borukhovich -  Large eddy simulation of nanoparticle synthesis.

 

Selected Publications

  • Rittler, A., Large eddy simulation of nanoparticle synthesis from spray flames, PhD Thesis (2017). PDF
  • Deng, L., Numerical investigation of uncertainties in experiments for flame structure analysis and particle synthesis, PhD Thesis (2017). PDF
  • Feroughi, O. M., Deng, L.,  Kluge, S., Dreier, T., Wiggers, H., Wlokas, I., Schulz, I., Experimental and numerical study of a HMDSO-seeded premixed laminar low-pressure flame for SiO 2 nanoparticle synthesis, Proc. Comb. Inst., 36:1 (2017) 1045-1053.
  • Rittler, A., Deng, L., Wlokas, I., Kempf, A., Large eddy simulations of nanoparticle synthesis from flame spray pyrolysis, Proc. Comb. Inst. 36:1 (2017) 1077-1087.
  • Tufano, G., Stein, O. T., Kronenburg, A., Frassoldati, A., Faravelli, T., Deng, L., Kempf, A., Vascellari, M., Hasse, C., Resolved flow simulation of pulverized coal particle devolatilization and ignition in air-and O 2/CO 2-atmospheres, Fuel 186 (2016) 285-292.
  • Weise, C., Towards the modelling of spray flame process for nanoparticle synthesis, PhD Thesis (2015). PDF
  • Camacho, J., Liu, C., Gu, C., Lin, H., Huang, Z., Tang, Q., You, X., Saggese, C., Li, Y., Jung, H., Deng, L., Wlokas, I., Wang, H., Mobility size and mass of nascent soot particles in a benchmark premixed ethylene flame, Combust. Flame 162 (2015) 3810-3822.
  • Deng, L., Kempf, A., Hasemann, O., Korobeinichev, O. P., Wlokas, I., Investigation of the sampling nozzle effect on laminar flat flames, Combust. Flame 162 (2015) 1737-1747.
  • Feroughi, O.M., Hardt, S., Wlokas, I., Hülser, T., Wiggers, H., Dreier, T., Schulz, C., Laser-based in-situ measurement and simulation of gas-phase temperature and iron atom concentration in a pilot-plant nanoparticle synthesis reactor, Proceedings of the Combustion Institute 35.2 (2015): 2299-2306.
  • Weise, C., Menser, J., Kaiser, S., Kempf, A., Wlokas, I., Numerical investigation of the process steps in a spray flame reactor for nanoparticle synthesis, Proceedings of the Combustion Institute 35.2 (2015): 2259-2266.
  • M. Poliak, A. Fomin, V. Tsionsky, S. Cheskis, I. Wlokas, I. Rahinov, On the mechanism of nanoparticle formation in a flame doped by iron pentacarbonyl, Physical Chemistry Chemical Physics 17.1 (2015): 680-685, doi: 10.1039/C4CP04454A.
  • Weise, C., Faccinetto, A., Kluge, S., Kasper, T., Wiggers, H., Schulz, C., Wlokas, I., Kempf, A., Buoyancy induced limits for nanoparticle synthesis experiments in horizontal premixed low-pressure flat flame reactors, Combustion Theory and Modelling (2013) 1-18.
  • Wlokas, I., Faccinetto, A., Tribalet, B., Schulz, C., Kempf, A., Mechanism of iron oxide formation from iron pentacarbonyl doped hydrogen/oxygen flames, Int J Chemical Kinetics 45:8 (2013) 487-498.
  • Rabhiou, A., Kempf, A., Heyes, A., Oxidation of divalent rare earth phosphors for thermal history sensing, Sensors and Actuators B 177 (2013) 124-130.
  • Wlokas, I., Hecht, S., Schulz, C., Model for the formation of Fe2O3 in premixed Fe(CO)5-doped low-pressure H2/O2 flames, 5th European Combustion Meeting (2011).
  • Hardt, S.,Hamid, A., Weise, C., Wlokas, I., Wiggers, I., Schulz, C., Experimental and Numerical Investigation of Flame Spray assisted TiO2 Synthesis from Titaniumtetraisopropoxide, 5th European Combustion Meeting (2011).
  • Staude, S., Hecht, C., Wlokas, I., Schulz, C., Atakan, B., Experimental and Numerical Investigation of Fe(CO)5 Addition to Laminar Premixed Hydrogen/Oxygen/Argon Flame, Zeitschrift für Physikalische Chemie 223 (2009) 639-649.
  • Wlokas, I., Staude, S., Hecht, C., Atakan, B., Schulz, C., Measurement and simulation of Fe-atom concentrations in premixed Fe(CO)5-doped H2/O2 flames, 4th European Combustion Meeting (2009).

Nanoparticle synthesis in a low pressure flame reactor

Stromlinien und Contourplot der Temperatur in einem laminaren Niederdruck-Flammenreaktor

Streamlines and contourplot of the temperature in a laminar low pressure flame reactor.

 Microwave plasma reactor

Streamlines of the shell-gas flow and
illustration of the carrier-gas flow inside
the microwave plasma reactor.