Optimizing a High-Entropy System: Software-Assisted Development of Highly Hydrophobic Surfaces using an Amphiphilic Polymer

[Image: see text] In materials science, the investigation of a large and complex experimental space is time-consuming and thus may induce bias to exclude potential solutions where little to no knowledge is available. This work presents the development of a highly hydrophobic material from an amphiphilic polymer through a novel, adaptive artificial intelligence approach. The hydrophobicity arises from the random packing of short polymer fibers into paper, a highly entropic, multistep process. Using Bayesian optimization, the algorithm is able to efficiently navigate the parameter space without bias, including areas which a human experimenter would not address. This resulted in additional knowledge gain, which can then be applied to the fabrication process, resulting in a highly hydrophobic material (static water contact angle 135°) from an amphiphilic polymer (contact angle of 90°) through a simple and scalable filtration-based method. This presents a potential pathway for surface modification using the short polymer fibers to create fluorine-free hydrophobic surfaces on a larger scale.