Molecular Simulation of MoS2 Exfoliation

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dc.citation.articleNumber16761en_US
dc.citation.journalTitleScientific Reportsen_US
dc.citation.volumeNumber8en_US
dc.contributor.authorZhou, Guoqingen_US
dc.contributor.authorRajak, Pankajen_US
dc.contributor.authorSusarla, Sandhyaen_US
dc.contributor.authorAjayan, Pulickel M.en_US
dc.contributor.authorKalia, Rajiv K.en_US
dc.contributor.authorNakano, Aiichiroen_US
dc.contributor.authorVashishta, Priyaen_US
dc.date.accessioned2019-01-11T15:35:26Zen_US
dc.date.available2019-01-11T15:35:26Zen_US
dc.date.issued2018en_US
dc.description.abstractA wide variety of two-dimensional layered materials are synthesized by liquid-phase exfoliation. Here we examine exfoliation of MoS2 into nanosheets in a mixture of water and isopropanol (IPA) containing cavitation bubbles. Using force fields optimized with experimental data on interfacial energies between MoS2 and the solvent, multimillion-atom molecular dynamics simulations are performed in conjunction with experiments to examine shock-induced collapse of cavitation bubbles and the resulting exfoliation of MoS2. The collapse of cavitation bubbles generates high-speed nanojets and shock waves in the solvent. Large shear stresses due to the nanojet impact on MoS2 surfaces initiate exfoliation, and shock waves reflected from MoS2 surfaces enhance exfoliation. Structural correlations in the solvent indicate that shock induces an ice VII like motif in the first solvation shell of water.en_US
dc.identifier.citationZhou, Guoqing, Rajak, Pankaj, Susarla, Sandhya, et al.. "Molecular Simulation of MoS2 Exfoliation." <i>Scientific Reports,</i> 8, (2018) Springer Nature: https://doi.org/10.1038/s41598-018-35008-z.en_US
dc.identifier.digitals41598-018-35008-zen_US
dc.identifier.doihttps://doi.org/10.1038/s41598-018-35008-zen_US
dc.identifier.urihttps://hdl.handle.net/1911/105078en_US
dc.language.isoengen_US
dc.publisherSpringer Natureen_US
dc.rightsThis article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder.en_US
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/en_US
dc.titleMolecular Simulation of MoS2 Exfoliationen_US
dc.typeJournal articleen_US
dc.type.dcmiTexten_US
dc.type.publicationpublisher versionen_US
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