Three-dimensional finite element modelling of chemical environment in droplet-based microfluidic systems for drug therapy applications

Szomor, Zsombor and Gyimah, Nafisat and Pardy, Tamás and Fürjes, Péter (2025) Three-dimensional finite element modelling of chemical environment in droplet-based microfluidic systems for drug therapy applications. PHYSICS OF FLUIDS, 37 (7). No.-072045. ISSN 1070-6631 (In Press)

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Abstract

This study presents a novel computational fluid dynamics-based optimization framework for enhancing mixing efficiency in droplet-based microfluidic systems. The key innovation lies in systematically linking microchannel geometry, flow parameters, and material properties to internal mixing dynamics, providing new insights into how microfluidic design can be tuned for improved solute distribution within droplets. Such optimization is particularly relevant for applications in single-cell analysis and on-chip therapeutic drug screening. Using water and a solution of fluorescently dyed bovine serum albumin (BSA) as the dispersed phase within a silicone oil-based continuous phase, we generated quasi-monodisperse droplets and analyzed how mixing behavior responds to specific design choices. Simulations revealed that serpentine channels enhanced mixing efficiency by up to 17% compared to straight channels, primarily due to Dean vortices that promote homogenization. Flow rate manipulation further influenced droplet formation and internal mixing: initial flow conditions (0.2 μl/s water, 0.2 μl/s BSA, 0.02 μl/s oil) resulted in stable but poorly mixed droplets, while increasing the oil flow rate to 1.4 μl/s triggered a droplet-generation regime that significantly improved internal mixing. Experimental measurements of droplet behavior and internal intensity profiles were conducted to validate the simulation results, showing strong qualitative agreement and confirming the predictive capability of the proposed model. These findings highlight the potential of droplet microfluidics as a platform for miniaturized chemical reactors, enabling precise control over solute concentration and distribution. This approach provides a foundation for precise drug delivery for studying therapeutic agents and supports the development of advanced lab-on-a-chip systems for optimized drug formulation within controlled microenvironments.

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