The reactions occurring in liquid propene under high pressure were investigated in the framework of Car-Parrinello molecular dynamics. In systems with density ranging from 0.855 to 2.151 g/cm3, the changes in structural and electronic properties due to pressure were analyzed. With both spin restricted and spin polarized calculations only ionic reaction mechanisms were observed. It was found that all the three interaction schemes, tail-to-tail, head-to-tail and tail-to-tail were possible in the simulation, and the reaction products consisted of dimers or short polymeric chains.

High pressure reactivity of propene by first principles molecular dynamics calculations / MARTINA MUGNAI; GIANNI CARDINI; V. SCHETTINO. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 120:(2004), pp. 5327-5333. [10.1063/1.1647051]

High pressure reactivity of propene by first principles molecular dynamics calculations

CARDINI, GIANNI
;
SCHETTINO, VINCENZO
2004

Abstract

The reactions occurring in liquid propene under high pressure were investigated in the framework of Car-Parrinello molecular dynamics. In systems with density ranging from 0.855 to 2.151 g/cm3, the changes in structural and electronic properties due to pressure were analyzed. With both spin restricted and spin polarized calculations only ionic reaction mechanisms were observed. It was found that all the three interaction schemes, tail-to-tail, head-to-tail and tail-to-tail were possible in the simulation, and the reaction products consisted of dimers or short polymeric chains.
2004
120
5327
5333
MARTINA MUGNAI; GIANNI CARDINI; V. SCHETTINO
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Utilizza questo identificatore per citare o creare un link a questa risorsa: https://hdl.handle.net/2158/312331
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