Explore the molecular-level interactions between water and two-dimensional (2D) materials in this Lennard-Jones Centre discussion group seminar by Prof. Ananth Govind Rajan. Dive into the combined use of quantum mechanical density functional theory (DFT) calculations and classical molecular dynamics (MD) simulations to investigate water-2D material interfaces. Learn how vacancy defects and surface roughness affect the wettability and slip length of water on hexagonal boron nitride (hBN), a prominent 2D material. Discover how nitrogen vacancies can significantly increase water slip length on hBN, presenting it as a potential alternative to graphene for high-slip surfaces. Gain insights into the role of electrostatic interactions in determining interfacial properties of water on realistic hBN surfaces. Understand how these multi-scale investigations of thermodynamic and transport properties provide new perspectives on the wettability of defective 2D material surfaces and water flow dynamics. Read more