Identification of nucleation rate parameters with MD and validation of the CFD model for polymer particle precipitation

Abstract

We present a new approach to calculate the precipitation of polymer nanoparticles in confined impinging jets reactors (CIJRs) obtained by coupling together the computational fluid dynamics (CFD) model, accounting for turbulent mixing, nucleation, growth and aggregation, and the molecular dynamics (MD) description of polymer molecules. A new expression for the nucleation rate is adopted and the MD simulations are used to identify all the missing parameters involved. Different operating conditions are investigated in order to assess the reliability of the model. Its predictions, in terms of mean particles size, are compared with experiments, resulting in good agreement.