Jump to main content
Jump to site search

Issue 10, 2019
Previous Article Next Article

Insights into mechanochemical reactions at the molecular level: simulated indentations of aspirin and meloxicam crystals

Author affiliations

Abstract

Although solvent-free mechanochemical synthesis continues to gain ever greater importance, the molecular scale processes that occur during such reactions remain largely uncharacterised. Here, we apply computational modelling to indentations between particles of crystals of aspirin and meloxicam under a variety of conditions to mimic the early stages of their mechanochemical cocrystallisation reaction. The study also extends to the effects of the presence of small amounts of solvent. It is found that, despite the solid crystalline nature of the reactants and the presence of little or no solvent, mixing occurs readily at the molecular level even during relatively low-energy collisions. When indented crystals are subsequently drawn apart, a connective neck formed by a mixture of the reactant molecules is observed, suggesting plastic-like behaviour of the reacting materials. Overall the work reveals some striking new insights including (i) relatively facile mixing of crystals under solvent-free conditions, (ii) no appreciable local temperature increases, (iii) localised amorphisation at the contact region and neck of the reacting crystals, and (iv) small amounts of solvent have relatively little effect during this early stage of the reaction, suggesting that their accelerating effect on the reaction may be exerted at later stages.

Graphical abstract: Insights into mechanochemical reactions at the molecular level: simulated indentations of aspirin and meloxicam crystals

Back to tab navigation

Supplementary files

Publication details

The article was received on 07 Nov 2018, accepted on 21 Jan 2019 and first published on 23 Jan 2019


Article type: Edge Article
DOI: 10.1039/C8SC04971H
Citation: Chem. Sci., 2019,10, 2924-2929
  • Open access: Creative Commons BY-NC license
  •   Request permissions

    Insights into mechanochemical reactions at the molecular level: simulated indentations of aspirin and meloxicam crystals

    M. Ferguson, M. S. Moyano, G. A. Tribello, D. E. Crawford, E. M. Bringa, S. L. James, J. Kohanoff and M. G. Del Pópolo, Chem. Sci., 2019, 10, 2924
    DOI: 10.1039/C8SC04971H

    This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material and it is not used for commercial purposes.

    Reproduced material should be attributed as follows:

    • For reproduction of material from NJC:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
    • For reproduction of material from PCCP:
      [Original citation] - Published by the PCCP Owner Societies.
    • For reproduction of material from PPS:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
    • For reproduction of material from all other RSC journals:
      [Original citation] - Published by The Royal Society of Chemistry.

    Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.

Search articles by author

Spotlight

Advertisements