Model-Guided Design of Nanoparticle Dispersity through Process-Chain Optimization

Abstract

The design of high-quality nanoparticles requires the production of materials with narrow particle size distributions, as these strongly influence the functionalities of the final product. To achieve this goal, it is useful to consider a coupled process chain in which nanoparticles are first synthesized and subsequently fractionated by chromatographic separation. We introduce a novel mathematical optimization model for the integrated optimization of coupled nanoparticle synthesis and separation processes. The proposed model simultaneously accounts for process performance and economic objectives through a cost function that incorporates both production costs and achievable profit defined by the particle quality. For efficient evaluation of the synthesis model, we employ the exact method of moments. The resulting non-convex process-design problem is solved numerically using local optimization. Optimization results of our approach are demonstrated for the prototypical design of gold nanoparticles. The computational results show that optimized solutions of the coupled synthesis--separation process are capable of accurately representing both process stages while achieving optimized particle quality. The proposed model highlights the potential of mathematical optimization for the design of coupled nanoparticle production process-chains.