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Issue 26, 2014
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Molecular mechanics of elastic and bendable caffeine co-crystals

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Abstract

Complementing recent experimental results, here we report a computational study of remarkably flexible, elastically bendable caffeine cocrystals (cocrystal solvate 1), formed from caffeine (CAF), 4-chloro-3-nitrobenzoic acid (CNB), and methanol, and compare with its unsolvated brittle form, 1 (dry). We show that 1 is able to maintain stable cocrystal structures at temperatures between 100 K and 400 K. The tensile and compressive Young's modulus of 1 are close to ∼10 GPa. The ultimate strength is more than 600 MPa in tensile and 400 MPa in compressive at temperature of 100 K. The simulation results of the structural and mechanical properties of 1 are in good agreement with our previous experimental work. Notably, before the ultimate tensile stress, the stress-to-strain curves of 1 show linear behavior, but 1 (dry) show nonlinear behavior. This study might explain the remarkable elasticity of 1 and is relevant to the design of high-performance organic materials with excellent self-healing or efficient stress dissipating properties.

Graphical abstract: Molecular mechanics of elastic and bendable caffeine co-crystals

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The article was received on 04 Dec 2013, accepted on 28 Apr 2014 and first published on 28 May 2014


Article type: Paper
DOI: 10.1039/C3CP55117B
Phys. Chem. Chem. Phys., 2014,16, 13165-13171

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    Molecular mechanics of elastic and bendable caffeine co-crystals

    C. Chen, S. Ghosh, C. Malla Reddy and M. J. Buehler, Phys. Chem. Chem. Phys., 2014, 16, 13165
    DOI: 10.1039/C3CP55117B

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