[2P01-29] Poster session

[2P01] Molecular dynamics simulation of thermal fluctuations at water-substrate interfaces for determining surface tension and interfacial forces

*Hikari Kojima¹, Takahiro Yamamoto¹ (1. Department of Physics, Tokyo University of Science (Japan))

Quantitative evaluation of interfacial tension and interaction forces at water-nanomaterial interfaces is essential for understanding surface wettability. Here, we analyzed interfacial thermal fluctuations via molecular dynamics (MD) simulations. Extending a previous gas-liquid interface study that used a wave-number-dependent fluctuation spectrum and continuous membrane theory, we incorporated the substrate's external potential to successfully quantify these properties at the graphite-water interface. Furthermore, to examine the effects of polarity and hydrophobicity, this analysis was applied to hexagonal boron nitride (h-BN), hydrophobic silica (SiO2), and hydrophilic (-OH modified) SiO2 surfaces, systematically comparing how substrate characteristics influence water interface dynamics and the resulting properties.

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