Monte Carlo study of disorder in HMTA

D. J. Goossens*, T. R. Welberry

*Corresponding author for this work

    Research output: Contribution to journalConference articlepeer-review

    2 Citations (Scopus)


    We investigate disordered solids by automated fitting of a Monte Carlo simulation of a crystal to observed single-crystal diffuse X-ray scattering. This method has been extended to the study of crystals of relatively large organic molecules by using a z-matrix to describe the molecules. This allows exploration of motions within molecules. We refer to the correlated thermal motion observed in benzil, and to the occupational and thermal disorder in the 1:1 adduct of hexamethylenetetramine and azelaic acid, HMTA. The technique is capable of giving insight into modes of vibration within molecules and correlated motions between molecules.

    Original languageEnglish
    Pages (from-to)387-390
    Number of pages4
    JournalComputer Physics Communications
    Issue number1-3
    Publication statusPublished - 15 Dec 2001
    EventConference on Computational Physics (CCP'2000) - Gold Coast, Qld., Australia
    Duration: 3 Dec 20008 Dec 2000


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