Nanoscale droplet simulations: A computational framework to quantify wetting

Fuel cells (FCs), including those based on proton-exchange membranes (PEMFCs), are a promising energy-conversion technology that is currently being used in electrified transport applications¹. There is an ongoing effort to improve their performance, cost, and durability. However, the components of PEMFCs are made of different materials, and the study of their interactions requires the use of multiscale simulation methods.

In this work, we focus on the atomistic-level study of one component of the PEMFC: the microporous layer (MPL). One fundamental aspect of MPLs is water management (2). We aim to investigate this water management by determining wettability characteristics through the computation of the contact angle using molecular dynamics³.

To streamline this process, we present a Python package designed to analyze simulation outputs and predict the contact angle of droplets surfaces. This computational approach allows for the precise quantification of wetting properties. Indeed, by exploiting such simulations, we can understand better how surface treatment at the nanoscale influences macroscopic efficiency. This integration of molecular modeling and data analysis provides a robust predictive framework for designing the next generation of high-performance surface coatings.

[1] A. Z. Weber et al., Chem. Rev., 2014, 114, 10904–10969.

[2] J. T. Gostick et al., J. Power Sources, 2007, 173, 277–290.

[3] Werder, T.; Walther, J. H.; Jaffe, R. L.; Halicioglu, T.; Koumoutsakos, P. J. Phys. Chem. B 2003, 107, 1345–1352.