Workpackages

Workpackages Description

Modeling of the synthesis of TiO2 NPs

Objectives

Modelling of the processes for TiO2 nanoparticles obtaining by hydrothermal (HT) and sol-gel synthesis in view to predict process evolution and end product reproducible targeted characteristics.

Specific objectives

• Multi-scale modelling of TiO2 NPs HT synthesis:

  • • bottom-up modelling, relating the chosen working parameters to the crystal size distribution, which will be linked to the crystallizer macro-scale, its operating parameters and macro-state variables;
  • • reverse engineering, to obtain the working parameters for a predefined crystal size distribution, relating the end product properties to its characteristics.

• Optimization of TiO2 NPs synthesis for HT process using the multi-scale models and for sol-gel process using mathematical model.

• Thermodynamic modeling of TiO2 NPs HT synthesis.

Results

• Multi-scale and thermodynamic models for HT synthesis of TiO2 NPs with targeted characteristics, useful for prediction of process evolution and main control variables affecting the end product characteristics.

• Optimization mathematical models of TiO2 NPs synthesis for HT and sol-gel process.

• Contribution to the design rules with data bank referring to the conditions for obtaining of TiO2 NPs with defined, homogeneous and reproducible properties (including certified reference materials), value of thermodynamic characteristics, requirements for the control measurements.

• Scientific and technical advances in modelling of TiO2 NPs synthesis.