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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
