Abstract

Hydrophobic forces are ubiquitous in nature and have applications in a broad range of fields, from desalination to drug design1. Despite this ubiquity, there are still fundamental gaps in our understanding of the multiscale nature of the hydrophobic interaction. While detailed experimental studies have been performed, such as through atomic force microscopy, it remains challenging to connect experimental observations to an atomistic model of the solvent2. This challenge is especially relevant as a function of surface topography, as surface features affecting hydrophobicity range from 10s-100s of nanometers and thus atomistic molecular dynamics simulations cannot capture the molecular level origins of the differing hydrophobic interactions. Instead of the typical molecular dynamics approach, we use recent advancements in classical density functional theory (cDFT)3 to understand how surface curvature and shape affect solvent structure and hydrophobic interactions. In this seminar, I will discuss multiscale modeling of water in complex systems up to 100s of nanometers via an implementation of cDFT in three-dimensional systems with arbitrary geometries.

References

[1] B. J. Berne, J.D. Weeks, and R. Zhou, Annu. Rev. Phys. Chem. 2009, 60 (1), 85–103. [2] R. Garcia, ACS Nano 2023, 17 (1), 51–69. [3] A.T. Bui and S.J. Cox, J. Chem. Phys. 2024, 161 (10), 104103.