Molecular Simulation of MoS2 Exfoliation

Zhou, Guoqing; Rajak, Pankaj; Susarla, Sandhya; Ajayan, Pulickel M.; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya

doi:10.1038/s41598-018-35008-z

Title: Molecular Simulation of MoS₂ Exfoliation

Journal Article · 12 November 2018 · Scientific Reports

DOI: https://doi.org/10.1038/s41598-018-35008-z · OSTI ID:1624437

Zhou, Guoqing ^[1]; Rajak, Pankaj ^[2]; Susarla, Sandhya ^[3]; Ajayan, Pulickel M. ^[3]; Kalia, Rajiv K. ^[4]; Nakano, Aiichiro ^[4]; Vashishta, Priya ^[4]

Univ. of California, Los Angeles, CA (United States). Dept. of Physics and Astronomy. Collaboratory of Advanced Computing and Simulation; DOE/OSTI
Univ. of California, Los Angeles, CA (United States). Mork Family Dept. of Chemical Engineering and Materials Science
Rice Univ., Houston, TX (United States). Dept. of Materials Science and Nanoengineering
Univ. of California, Los Angeles, CA (United States). Dept. of Physics and Astronomy. Collaboratory of Advanced Computing and Simulation; Univ. of California, Los Angeles, CA (United States). Mork Family Dept. of Chemical Engineering and Materials Science; Univ. of California, Los Angeles, CA (United States). Dept. of Materials Science and Nanoengineering

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.

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Research Organization:: Univ. of California, Los Angeles, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: FG02-00ER41132

OSTI ID:: 1624437

Journal Information:: Scientific Reports, Journal Name: Scientific Reports Journal Issue: 1 Vol. 8; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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