A novel multiscale model for the simulation of polymer flash nano-precipitation

Alessio D Lavino, Nicodemo Di Pasquale, Paola Carbone, Daniele Marchisio

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    Abstract

    Numerous models describe the flash nano-precipitation (FNP) process to form polymer nanoparticles, however most of them are based on equilibrium approaches and are not capable of predicting kinetically stable configurations. Moreover, since FNP occurs through solvent-displacement, the way in which the solvent and anti-solvent are mixed plays an important role, which is often overlooked. Here we propose a multiscale approach, which combines molecular dynamics (MD), a Smoluchowski population balance equation (PBE) and computational uid dynamics (CFD), to model the FNP process, from the atomistic-scale up to the macro-scale. The particle formation process is not described with the usual nucleation-and-growth approach, but as Brownian aggregation of the polymer molecules into nanoparticles. Being the final nanoparticles amorphous, no energy barrier to the aggregation process is considered, whereas the effects of both turbulent mixing and turbulent aggregation on the evolution of the nanoparticles are accounted for. The main
    novelty of this work is that the aggregation kernel appearing in the PBE, coupled in turn with CFD, is calculated from MD simulations, following the multiscale modeling paradigm. The model is tested on the FNP of poly-ε-caprolactone nanoparticles in acetone-water mixtures. Predictions for the final mean nanoparticle size are found in good agreement with experiments, especially at high initial polymer concentrations, where the hypothesis of no energy barrier is more realistic.
    Original languageEnglish
    JournalChemical Engineering Science
    Volume171
    Early online date14 Jun 2017
    DOIs
    Publication statusPublished - 2017

    Keywords

    • multiscale modeling
    • QMOM
    • Population balance equation
    • Computational fluid dynamics
    • Solvent-displacement
    • flash-nano precipitation

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