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

N. Di Pasquale, D. L. Marchisio, P. Carbone, A. A. Barresi

    Research output: Contribution to journalArticlepeer-review

    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. © 2013 The Institution of Chemical Engineers.
    Original languageEnglish
    Pages (from-to)2275-2290
    Number of pages15
    JournalChemical Engineering Research and Design
    Volume91
    Issue number11
    DOIs
    Publication statusPublished - Nov 2013

    Keywords

    • Computational fluid dynamics
    • Molecular dynamics
    • Nucleation
    • Polymer nanoparticles
    • Population balance
    • Solvent displacement

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