Experimental and Theoretical Insights into Interfacial Properties of 2D Materials for Selective Water Transport Membranes: A Critical Review

Abstract

Interfacial properties, such as wettability and friction, play critical roles in nanofluidics and desalination. Understanding the interfacial properties of two-dimensional (2D) materials is crucial in these applications due to the close interaction between liquids and the solid surface. The most important interfacial properties of a solid surface include the water contact angle, which quantifies the extent of interactions between the surface and water, and the water slip length, which determines how much faster water can flow on the surface beyond the predictions of continuum fluid mechanics. This Review seeks to elucidate the mechanism that governs the interfacial properties of diverse 2D materials, including transition metal dichalcogenides (e.g., MoS 2 ), graphene, and hexagonal boron nitride (hBN). Our work consolidates existing experimental and computational insights into 2D material synthesis and modeling and explores their interfacial properties for desalination. We investigated the capabilities of density functional theory and molecular dynamics simulations in analyzing the interfacial properties of 2D materials. Specifically, we highlight how MD simulations have revolutionized our understanding of these properties, paving the way for their effective application in desalination. This Review of the synthesis and interfacial properties of 2D materials unlocks opportunities for further advancement and optimization in desalination.

Modulating the Water Contact Angle Using Surface Roughness: Interfacial Properties of Hexagonal Boron Nitride Surfaces

“…MD simulations offer a powerful tool for probing these properties on pristine surfaces, employing various force fields to model hBN–H 2 O and H 2 O–H 2 O interactions. , Studies using various H 2 O models, such as SPC/E, TIP4P, TIP4P/2005, and TIP4P/Ice, and different hBN–H 2 O interaction parameters have reported WCAs ranging from 0° to 115° on pristine hBN. ,,,,,− However, inconsistencies arise due to limitations in the H 2 O model itself. The SPC/E, TIP4P, and TIP4P/2005 model underestimates surface tension compared to experimental data, potentially impacting WCA accuracy.…”