Comparison of shaking versus baking: further understanding the energetics of a mechanochemical reaction

    Authors

    K. S. McKissic; J. T. Caruso; R. G. Blair;J. Mack

    Comments

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    Abbreviated Journal Title

    Green Chem.

    Keywords

    DISCRETE ELEMENT METHOD; DIELS-ALDER REACTIONS; DENSITY-FUNCTIONAL; THEORY; TUMBLING MILLS; FULLERENE C-60; BALL MILLS; SIMULATION; PREDICTION; SHAKER; C-120; Chemistry, Multidisciplinary

    Abstract

    Using a mechanically driven Diels-Alder reaction we were able to characterize the chemical energetics of a SPEX 8000M mixer/mill. Our results demonstrate that the conditions produced by this type of mill are similar to those produced when performing the same reaction at 90 degrees C in solution. Discrete element models and in situ temperature logging were used to analyse the energetics of this system. These models indicate that the yields obtained using a SPEX 8000M mill are best correlated to the velocity of the media and number of non-zero force collisions.

    Journal Title

    Green Chemistry

    Volume

    16

    Issue/Number

    3

    Publication Date

    1-1-2014

    Document Type

    Article

    Language

    English

    First Page

    1628

    Last Page

    1632

    WOS Identifier

    WOS:000332039200075

    ISSN

    1463-9262

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