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dc.contributor.authorZhou, Guoqing
Rajak, Pankaj
Susarla, Sandhya
Ajayan, Pulickel M.
Kalia, Rajiv K.
Nakano, Aiichiro
Vashishta, Priya
dc.date.accessioned 2019-01-11T15:35:26Z
dc.date.available 2019-01-11T15:35:26Z
dc.date.issued 2018
dc.identifier.citation Zhou, Guoqing, Rajak, Pankaj, Susarla, Sandhya, et al.. "Molecular Simulation of MoS2 Exfoliation." Scientific Reports, 8, (2018) https://doi.org/10.1038/s41598-018-35008-z.
dc.identifier.urihttps://hdl.handle.net/1911/105078
dc.description.abstract A 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.
dc.language.iso eng
dc.rights This 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.
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.title Molecular Simulation of MoS2 Exfoliation
dc.type Journal article
dc.citation.journalTitle Scientific Reports
dc.citation.volumeNumber 8
dc.identifier.digital s41598-018-35008-z
dc.contributor.publisher Springer Nature
dc.type.dcmi Text
dc.identifier.doihttps://doi.org/10.1038/s41598-018-35008-z
dc.type.publication publisher version
dc.citation.articleNumber 16761


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This 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.
Except where otherwise noted, this item's license is described as This 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.