Mechanics of biosurfactant aided liquid phase exfoliation of 2D materials

Forces in Mechanics

Matteo Andrea Lucherelli¹  Céline Corcelle²  Alberto Bianco²  Huajian Gao²  Xuliang Qian³ 

[1] School of Mechanical and Aerospace Engineering, College of Engineering, Nanyang Technological University, 50 Nanyang Avenue, Singapore 639798, Singapore;CNRS, Immunology, Immunopathology and Therapeutic Chemistry, UPR 3572, University of Strasbourg, ISIS, 67000 Strasbourg, France;School of Engineering, Brown University, Providence, RI 02912, USA;

关键词: 2D materials;    Flavin mononucleotide;    Water dispersion;    Molecular simulations;    Biomedical applications;   

DOI  :  

来源: DOAJ

【 摘 要 】

Biosurfactant-aided liquid-phase exfoliation (LPE) is emerging as a biocompatible, green, economical, safe, and efficient approach to prepare two-dimensional (2D) materials for biomedical applications. However, relatively little is known about the molecular mechanisms of this process. Herein, we present the first study of how flavin mononucleotide (FMN) interacts with hexagonal boron nitride (hBN) nanosheets in the context of LPE. We demonstrate that FMN molecules can self-assemble on hBN via π-π interactions, as well as intermolecular hydrogen bonds (H-bonds) between the isoalloxazine moieties. Binding free energy analysis has shown FMN to be an efficient surfactant for LPE of hBN in water. According to the theoretical simulations, stable water suspension of hBN were experimentally obtained by LPE using FMN. With this work, we aim to exemplify how molecular dynamics (MD) simulation can predict and guide empirical LPE experiments, direct the surfactant screening and improve scalable production of 2D materials for biomedical applications.

【 授权许可】

Unknown