Probing Water-2D Material Interfaces: Quantum and Classical Simulations on Defective and Rough Surfaces

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.

Intro
Combined classical and quantum mechanical simulation for nanoscale thermodynamics and kinetics
Hexagonal boron nitride: applications at interfaces
Development of interfacial hBN force field
Performance of the force field
Defects lead to redistribution of charge in hBN
Good agreement between MD and DFT potentials
Defects do not significantly affect the layering of water on the hBN surface
Friction and slip on defective hBN
Role of electrostatics in modulating friction
What happens if one uses "bulk" partial charges?
Simulating contact angles on hexagonal boron nitride
Effect of defects and roughness on the water contact angle on hBN
Role of surface roughness in explaining the interfacial properties of hBN
Acknowledgements