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A study of cyclohexane, piperidine and morpholine with X-ray diffraction and molecular simulations

✍ Scribed by Lorenzo Gontrani; Fabio Ramondo; Giulio Caracciolo; Ruggero Caminiti

Publisher: Elsevier Science
Year: 2008
Tongue: English
Weight: 625 KB
Volume: 139
Category: Article
ISSN: 0167-7322
DOI: 10.1016/j.molliq.2007.10.006

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✦ Synopsis

In this work, the EDXD/molecular dynamics approach to the study of molecular liquids, is applied to cyclohexane and two substituted analogues, piperidine and morpholine. The Structure Functions and Radial Distribution Functions obtained from EDXD (Energy Dispersive X-ray Diffraction) scattered intensity data are interpreted with the same theoretical model recently used for unsaturated liquids. The agreement obtained is satisfactory, although a bit lower in this case. The models are then refined through least-squares fitting to experimental data.

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