Two phase flow simulation in compressed CO2: application to crystallization in microfluidic reactor

The objective of the ANR SUCRINE project is to address the question of the two-step nucleation and crystal growth using fluorescent molecules in microfluidic system to propose guidelines for preferential formation of amorphous or crystalline materials, thanks to coupled numerical and experimental approaches.
The postdoc. position will be dedicated to the development of the numerical approach for the simulation of particle nucleation and growth in supercritical fluid at small scales. The recently developed physical model based on a single differential equation for solute diffusion and transfer at interfaces will be first applied. In this project, the aim will be to couple this solute diffusion and transfer at the particle interface with supercritical fluid flow through the resolution of the Navier-Stokes equation. The numerical development of this coupling will be facilitated since the diffusion and transfer model has already been discretized and solved in the framework of the Notus Computational Fluid Dynamics code https://notus-cfd.org/. Phase field approach could be also considered in particular for nucleation phenomenon.
The simulations will be compared to the experimental results of the partners obtained with advanced micro-experimental tools (micro and milli-reactors high pressure / high temperature) and with in situ (micro spectroscopy) and ex situ (chromatography) characterization tools.
The final objective will be to extract the kinetic growth from numerical studies in function of the environment and to determine if kinetic growth is affected by the nucleation scenario. For that, crossed analysis of experimental and numerical results will be performed. Finally, the validated numerical tool will be used to extract the kinetic growth in function of operating parameters and configurations

Skills: computational fluids dynamics, thermodynamics, mass transfer, two phase flow modelling, 1-fluid method. Experience in development (Fortran 2008) and massively parallel simulations will be particularly appreciated.

Contact: erriguible@enscbp.fr; stephane.glockner@bordeaux-inp.fr; sylvie.bordere@u-bordeaux.fr
Duration: 18 months (ANR funding)