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dc.contributor.authorDevarapalli, Rameshen_US
dc.contributor.authorKadambi, Sourabh Bhagwanen_US
dc.contributor.authorChen, Chun-Tehen_US
dc.contributor.authorKrishna, Gamidi Ramaen_US
dc.contributor.authorKammari, Bal Rajuen_US
dc.contributor.authorBuehler, Markus J.en_US
dc.contributor.authorRamamurty, Upadrastaen_US
dc.contributor.authorReddy, C. Mallaen_US
dc.identifier.citationDevarapalli, R., Kadambi, S. B., Chen, C., Krishna, G. R., Kammari, B. R., Buehler, M. J., Ramamurty, U. & Reddy, C. M. (2019). Remarkably distinct mechanical flexibility in three structurally similar semiconducting organic crystals studied by nanoindentation and molecular dynamics. Chemistry of Materials, 31(4), 1391-1402.
dc.description.abstractDistinct macroscopic mechanical responses of the three crystals of naphthalene diimide derivatives, 1Me, 1Et, and 1nPr, studied here are very intriguing because their molecular structures are very similar, with the difference only in the alkyl chain length. Among the three crystals examined, 1Me shows highly plastic bending nature, 1Et shows elastic flexibility, and 1nPr is brittle. A detailed investigation by nanoindentation and molecular dynamics (MD) simulations allowed us to correlate their distinct mechanical responses with the way the weak interactions pack in crystal structures. The elastic modulus (E) of 1Me is nearly an order of magnitude lower than that of 1Et, whereas hardness (H) is less than half. The low values of E and H of 1Me indicate that these crystals are highly compliant and offer a low resistance to plastic flow. As the knowledge of hardness and elastic modulus of molecular crystals alone is insufficient to capture their macroscopic mechanical deformation nature, that is, elastic, brittle, or plastic, we have employed three-point bending tests using the nanoindentation technique. This allowed a quantitative evaluation of flexibility of the three mechanically distinct semiconducting molecular crystals, which is important for designing larger-scale applications; these were complemented with detailed MD simulations. The elastic 1Et crystals showed remarkable flexibility even after 1000 cycles. The results emphasize that the alkyl side chains in functional organic crystals may be exploited for tuning their self-assembly as well as their mechanical properties. Hence, the study has broad implications, for example, in crystal engineering of various flexible, ordered molecular materials.en_US
dc.relation.ispartofChemistry of Materialsen_US
dc.rights© 2019 American Chemical Society. All rights reserved.en_US
dc.subjectEngineering::Mechanical engineeringen_US
dc.titleRemarkably distinct mechanical flexibility in three structurally similar semiconducting organic crystals studied by nanoindentation and molecular dynamicsen_US
dc.typeJournal Articleen
dc.contributor.schoolSchool of Mechanical and Aerospace Engineeringen_US
dc.description.acknowledgementC.M.R. acknowledges the financial support from the DST (DST/SJF/CSA-02/2014−15). R.D. and G.R.K. thank the IISER Kolkata for fellowship and instrumental facilities. K.B.R. thanks the DST-SERB, India, for the award of National Postdoctoral Fellowship (PDF/2015/000953). M.J.B. and C.T.C. acknowledge the support from ONR (N000141612333) and DOD-MURI (grant no. FA9550-15- 1-0514).en_US
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