{"title":"A molecular insight into frictional properties of hexagonal boron nitride: Exploring surface roughness and force field impact","authors":"","doi":"10.1016/j.commatsci.2024.113323","DOIUrl":null,"url":null,"abstract":"<div><p>Hexagonal boron nitride (hBN), a promising 2D nanomaterial, has potential applications in desalination and osmotic energy harvesting. In all these applications, surface roughness significantly impacts fluid flow in nanomaterial, but its precise effect remains unclear. This creates a knowledge gap in understanding how surface roughness influences water flow at the water-hBN interface, which hinders the development of accurate molecular dynamics (MD) simulations. Here, we address this gap by employing density functional theory (DFT) to calculate atomic charges on rough hBN surfaces. These charges are incorporated into MD simulations, revealing a strong influence on the water-hBN interface. This combined approach accurately predicts experimental water slip length. We further quantify the water flow behavior on hBN using established force fields. Incorporating surface roughness into the model yields results in close agreement with the experimental slip length of <span><math><mo>∼</mo></math></span>1 nm for water using FF-2 force fields, validating the simulation approach. Our findings highlight the importance of incorporating realistic surface roughness and force field models in MD simulations of water-nanomaterial interfaces. This work underscores the critical role of accurate 2D material models for understanding fluid flow in nanofluidic applications.</p></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1000,"publicationDate":"2024-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational Materials Science","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0927025624005445","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
Hexagonal boron nitride (hBN), a promising 2D nanomaterial, has potential applications in desalination and osmotic energy harvesting. In all these applications, surface roughness significantly impacts fluid flow in nanomaterial, but its precise effect remains unclear. This creates a knowledge gap in understanding how surface roughness influences water flow at the water-hBN interface, which hinders the development of accurate molecular dynamics (MD) simulations. Here, we address this gap by employing density functional theory (DFT) to calculate atomic charges on rough hBN surfaces. These charges are incorporated into MD simulations, revealing a strong influence on the water-hBN interface. This combined approach accurately predicts experimental water slip length. We further quantify the water flow behavior on hBN using established force fields. Incorporating surface roughness into the model yields results in close agreement with the experimental slip length of 1 nm for water using FF-2 force fields, validating the simulation approach. Our findings highlight the importance of incorporating realistic surface roughness and force field models in MD simulations of water-nanomaterial interfaces. This work underscores the critical role of accurate 2D material models for understanding fluid flow in nanofluidic applications.
期刊介绍:
The goal of Computational Materials Science is to report on results that provide new or unique insights into, or significantly expand our understanding of, the properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. To be relevant to the journal, the results should be applied or applicable to specific material systems that are discussed within the submission.