Shock wave induced exfoliation of molybdenum disulfide (MOS2) various solvents: All-atom molecular dynamics simulation

S Kumar and T Mishra, JOURNAL OF MOLECULAR LIQUIDS, 314, 113671 (2020).

DOI: 10.1016/j.molliq.2020.113671

Molybdenum disulfide (MoS2) depicts a 2-dimensional layered structure. It is known as multi-utility and multi-functional material based on its capability to exhibit a change in properties due to a reduction of size from bulk to the nanoscale. Mostly, 2-D MoS2 has been synthesized by the liquid-phase exfoliation of bulk MoS2. However, the actual effect of the various solvent and external forces on the mechanism of the exfoliation process of MoS2 needs more investigation. In the present investigation, we have carded out extensive large scale all-atom molecular dynamics simulations to demonstrate the mechanism of solvent-assisted exfoliation of bulk MoS2 by applying a single pulse of shock wave involving commonly used solvents like Methanol, isopropanol (IPA), N-methyl-2-pyrrolidone (NMP), Di-methyl-formamide (DMF), Di-methyl sulfoxide (DMSO). etc. We have used OPLSAA and SPCE force fields for the implementation of various kinds of inter-atomic interactions between atoms of MoS2 and solvents. We have shown a very realistic exfoliation process of a stack of multi- layer MoS2 sheets in the various solvent by both visual snapshots and quantitative analysis. It has been revealed that the type of solvent and velocity of shock wave pulse significantly influence the exfoliation process of MoS2. Solvent accessible surface area (S), volume (V), dimensionless aspect ratio (kappa = S-3/V-2) and various components of energy have been 2 estimated for the quantitative characterization of the exfoliation process of MoS2. Present results will provide extensive scientific information related to the synthesis and development of 2D materials at both laboratory and industrial scale. (C) 2020 Elsevier B.V. All rights reserved.

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