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. (c) 2007 Elsevier B.V. All rights reserved.
A study of cyclohexane, piperidine and morpholine with X-ray diffraction and molecular simulations / Gontrani, Lorenzo; Fabio, Ramondo; Caracciolo, Giulio; Caminiti, Ruggero. - In: JOURNAL OF MOLECULAR LIQUIDS. - ISSN 0167-7322. - STAMPA. - 139:1-3(2008), pp. 23-28. [10.1016/j.molliq.2007.10.006]
A study of cyclohexane, piperidine and morpholine with X-ray diffraction and molecular simulations
GONTRANI, Lorenzo;CARACCIOLO, Giulio;CAMINITI, Ruggero
2008
Abstract
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. (c) 2007 Elsevier B.V. All rights reserved.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
