Tuning Interfacial Water Friction through Moire Twist

CX Liang and NR Aluru, ACS NANO, 18, 16141-16150 (2024).

DOI: 10.1021/acsnano.4c00733

Foundations of nanofluidics can enable advances in diverse applications such as water desalination, energy harvesting, and biological analysis. Dynamically manipulating nanofluidic properties, such as diffusion and friction, is an area of great scientific interest. Twisted bilayer graphene, particularly at the magic angle, has garnered attention for its unconventional superconductivity and correlated insulator behavior due to strong electronic correlations. The impact of the electronic properties of moire patterns in twisted bilayer graphene on structural and dynamic properties of water remains largely unexplored. Computational challenges, stemming from simulating large unit cells using density functional theory, have hindered progress. This study addresses this gap by investigating water behavior on twisted bilayer graphene, employing a deep neural network potential (DP) model trained with a data set from ab initio molecular dynamics simulations. It is found that as the twisted angle approaches the magic angle, interfacial water friction increases, leading to a reduced water diffusion. Notably, the analysis shows that at smaller twisted angles with larger moire patterns, water is more likely to reside in AA stacking regions than AB (or BA) stacking regions, a distinction that diminishes with smaller moire patterns. This study illustrates the potential for leveraging the distinctive properties of moire systems to effectively control and optimize interfacial fluid behavior.

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