Energetic materials, structure applications

The characterization of pharmaceutical hydrates must be sufficient to provide confidence that the behavior of the material is predictable and reproducible. This requires the application of considerable molecular level intuition along with the available data. Data from all the techniques discussed are not always available, so in the absence of a complete data set the gaps must be filled using the types of energetic and structural principles described in the earlier chapter [1], When the available data are consistent with what is expected from these relation-... 

The first, and earliest, application of CSP was to aid in crystal structure determination of an nncharacterized material, combined with experimental observations that, on their own, are insufficient to provide a structure. The idea is that CSP calculations can provide a set of plausible, energetically feasible structures that could be used as starting models to refine against experimental data. Under the assumption that the set of predicted structures is complete, and sufficiently accurate that the experimental... 

Providing structural information for sample components down to nanogram levels, TG/FT-IR applications include decomposition studies of polymers and laminates [ 123]. the analysis of coal, oil shales, and petroleum source rocks [124], [125], and the determination of activation energies [126] and thermal decomposition of energetic materials [127],... 

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