Anisotropic Interfacial Force Field for Interfaces of Water with Hexagonal Boron Nitride

Feng, Zhicheng; Lei, Zhangke; Yao, Yuanpeng; Liu, Jianxin; Wu, Bozhao; Ouyang, Wengen

doi:10.1021/acs.langmuir.3c01612

Cited by 5 publications

(3 citation statements)

References 97 publications

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“…This finding is further supported by the good agreement between the WCA values of hBN with surface roughness and those reported computationally by Luo et al (66.00 ± 0.17°). Additionally, the computed WCA values ranging from 54.17 ± 0.81° to 76.92 ± 0.07° are in good agreement with the values reported by Hilder et al, Budi et al, Feng et al, and Wu et al (see Table S3). This important observation suggests that hBN with roughness can explain the experimentally observed hydrophilicity of the bulk hBN at roughness concentrations of 0.116 and 0.058 nm/nm 2 .…”

Section: Resultssupporting

confidence: 88%

“…Previously, many researchers have utilized a larger cutoff to simulate the hBN–H 2 O interface. For instance, Luo et al employed a direct-space cutoff of 15 Å for the LJ and electrostatic interactions, while Feng et al used a cutoff of 16 Å to describe the interfacial interactions between water molecules and hBN. Moreover, in a previous study, it was found that the work of adhesion increases as the LJ cutoff increases.…”

Section: Resultsmentioning

confidence: 99%

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

Verma,

Sharma

2024

Langmuir

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Hexagonal boron nitride (hBN) exhibits immense potential in H 2 O-related technologies, but its interaction with H 2 O, especially on rough surfaces, remains unclear. This study unravels the influence of surface roughness and force field selection on hBN wettability using molecular dynamics (MD) simulations. We leverage quantum mechanical calculations to accurately capture the hBN surface charge distribution and combine it with free energy calculations via MD simulations for the hBN−H 2 O interfaces. Incorporating surface roughness into the model yields results in close agreement with the experimental contact angle of 66°for H 2 O using FF-3 force fields, validating the simulation approach. However, this approach can yield an unrealistic water contact angle (WCA) of 0°for FF-2 force fields, highlighting the crucial role of force field selection and realistic surface representations. We further dissect the impact of roughness on the WCA, identifying the individual contributions of electrostatic and Lennard-Jones interactions to the work of adhesion. This research investigates the combined impact of surface roughness and force fields on interfacial properties, providing new possibilities for the advancement and optimization of desalination.

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Section: Resultssupporting

confidence: 88%

Section: Resultsmentioning

confidence: 99%

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

Verma,

Sharma

2024

Langmuir

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“…Recently, Feng et al also developed an anisotropic interfacial potential to describe the interaction between water and hBN. This potential accurately captures the van der Waals forces, and simulations using this potential agree with experimental data on water adsorption.…”

Section: Basic Principles and Methodology For Interfacial Propertiesmentioning

confidence: 99%

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

Verma,

Sharma

2024

Langmuir

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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.

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Interfacial properties of 2D materials-based membrane: A combined first-principles and classical simulations study

Verma,

Sharma

2025

Computational Materials Science

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Anisotropic Interfacial Force Field for Interfaces of Water with Hexagonal Boron Nitride

Cited by 5 publications

References 97 publications

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

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

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

Interfacial properties of 2D materials-based membrane: A combined first-principles and classical simulations study

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