摘要
WIREs Computational Molecular ScienceVolume 8, Issue 3 e1346 Advanced Review Atomistic modeling of graphene/hexagonal boron nitride polymer nanocomposites: a review Akarsh Verma, Akarsh Verma orcid.org/0000-0003-3891-5268 Department of Mechanical and Industrial Engineering, Indian Institute of Technology, Roorkee, IndiaSearch for more papers by this authorAvinash Parashar, Corresponding Author Avinash Parashar drap1fme@iitr.ac.in orcid.org/0000-0002-1052-0670 Department of Mechanical and Industrial Engineering, Indian Institute of Technology, Roorkee, IndiaCorrespondence to: drap1fme@iitr.ac.inSearch for more papers by this authorM. Packirisamy, M. Packirisamy Department of Mechanical and Industrial Engineering, Concordia University, Montreal, CanadaSearch for more papers by this author Akarsh Verma, Akarsh Verma orcid.org/0000-0003-3891-5268 Department of Mechanical and Industrial Engineering, Indian Institute of Technology, Roorkee, IndiaSearch for more papers by this authorAvinash Parashar, Corresponding Author Avinash Parashar drap1fme@iitr.ac.in orcid.org/0000-0002-1052-0670 Department of Mechanical and Industrial Engineering, Indian Institute of Technology, Roorkee, IndiaCorrespondence to: drap1fme@iitr.ac.inSearch for more papers by this authorM. Packirisamy, M. Packirisamy Department of Mechanical and Industrial Engineering, Concordia University, Montreal, CanadaSearch for more papers by this author First published: 13 November 2017 https://doi.org/10.1002/wcms.1346Citations: 56Read the full textAboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Share a linkShare onFacebookTwitterLinkedInRedditWechat Abstract Due to their exceptional properties, graphene and hexagonal boron nitride (h-BN) nanofillers are emerging as potential candidates for reinforcing the polymer-based nanocomposites. Graphene and h-BN have comparable mechanical and thermal properties, whereas due to high band gap in h-BN (~5 eV), have contrasting electrical conductivities. Atomistic modeling techniques are viable alternatives to the costly and time-consuming experimental techniques, and are accurate enough to predict the mechanical properties, fracture toughness, and thermal conductivities of graphene and h-BN-based nanocomposites. Success of any atomistic model entirely depends on the type of interatomic potential used in simulations. This review article encompasses different types of interatomic potentials that can be used for the modeling of graphene, h-BN, and corresponding nanocomposites, and further elaborates on developments and challenges associated with the classical mechanics-based approach along with synergic effects of these nano reinforcements on host polymer matrix. This article is categorized under: Molecular and Statistical Mechanics > Molecular Mechanics Structure and Mechanism > Computational Materials Science Molecular and Statistical Mechanics > Molecular Dynamics and Monte-Carlo Methods Graphical Abstract Atomistic modeling of graphene/h-BN nanocomposites. Citing Literature Volume8, Issue3May/June 2018e1346 RelatedInformation