Data-driven Product-Process Optimization of N-isopropylacrylamide Microgel Flow-Synthesis

arXiv (Cornell University)

Abstract

Microgels are cross-linked, colloidal polymer networks with great potential for stimuli-response release in drug-delivery applications, as their size in the nanometer range allows them to pass human cell boundaries. For applications with specified requirements regarding size, producing tailored microgels in a continuous flow reactor is advantageous because the microgel properties can be controlled tightly. However, no fully-specified mechanistic models are available for continuous microgel synthesis, as the physical properties of the included components are only studied partly. To address this gap and accelerate tailor-made microgel development, we propose a data-driven optimization in a hardware-in-the-loop approach to efficiently synthesize microgels with defined sizes. We optimize the synthesis regarding conflicting objectives (maximum production efficiency, minimum energy consumption, and the desired microgel radius) by applying Bayesian optimization via the solver ``Thompson sampling efficient multi-objective optimization'' (TS-EMO). We validate the optimization using the deterministic global solver ``McCormick-based Algorithm for mixed-integer Nonlinear Global Optimization'' (MAiNGO) and verify three computed Pareto optimal solutions via experiments. The proposed framework can be applied to other desired microgel properties and reactor setups and has the potential of efficient development by minimizing number of experiments and modelling effort needed.

Authors 5

1. Luise F. Kaven Aachen Process Systems Engineering (AVT.SVT)

   RWTH Aachen University

   Affiliation as printed

   Process Systems Engineering (AVT.SVT) , RWTH Aachen University , Forckenbeckstr. 51 , 52074 Aachen , Germany

2. Artur M. Schweidtmann

   Delft University of Technology

   Affiliation as printed

   Department of Chemical Engineering , Delft University of Technology , Van der Maasweg 9 , 2629 HZ Delft , The Netherlands

3. Jana Israel Aachen Process Systems Engineering (AVT.SVT)

   RWTH Aachen University

   Affiliation as printed

   Process Systems Engineering (AVT.SVT) , RWTH Aachen University , Forckenbeckstr. 51 , 52074 Aachen , Germany

4. Nadja Wolter Aachen DWI-Leibniz-Institute for Interactive Materials e.V Functional and Interactive Polymers Institute of Technical and Macromolecular Chemistry

   DWI – Leibniz Institute for Interactive Materials · RWTH Aachen University

   Affiliation as printed

   DWI -Leibniz Institute for Interactive Materials e.V. , Forckenbeckstr. 50 , 52074 Aachen , Germany

   Functional and Interactive Polymers , Institute of Technical and Macromolecular Chemistry , RWTH Aachen University , Forckenbeckstr. 50 , 52074 Aachen , Germany

5. Alexander Mitsos