In this work, a coupled experimental-theoretical protocol for the study of molecular liquids is reported. Energy dispersive X-ray diffraction results are successfully interpreted with molecular dynamics. Several models, differing for geometry and force field are presented; their behavior in reproducing experimental data is discussed. (c) 2005 Elsevier B.V. All rights reserved.

Energy dispersive X-ray diffraction and molecular dynamics meet: The structure of liquid pyrrole / Gontrani, Lorenzo; Fabio, Ramondo; Caminiti, Ruggero. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - STAMPA. - 417:1-3(2006), pp. 200-205. [10.1016/j.cplett.2005.10.021]

Energy dispersive X-ray diffraction and molecular dynamics meet: The structure of liquid pyrrole

GONTRANI, Lorenzo;CAMINITI, Ruggero
2006

Abstract

In this work, a coupled experimental-theoretical protocol for the study of molecular liquids is reported. Energy dispersive X-ray diffraction results are successfully interpreted with molecular dynamics. Several models, differing for geometry and force field are presented; their behavior in reproducing experimental data is discussed. (c) 2005 Elsevier B.V. All rights reserved.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11573/362477
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