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Updated: Aug 23, 2026

Ethylene Polymerizations Using Parallel Pressure Reactors and a Kinetic Analysis of Chain Transfer Polymerization
Published on: November 27, 2015
High pressure reactivity of propene by first principles molecular dynamics calculations
Martina Mugnai1, Gianni Cardini, Vincenzo Schettino
1Laboratorio di Spettroscopia Molecolare, Dipartimento di Chimica, Università di Firenze, Via della Lastruccia 3, 50019 Sesto F.no (Firenze), Italy.
Abstract:
The reactivity of propene under high pressure has been investigated in the framework of Car-Parrinello molecular dynamics. Changes in structural and electronic properties due to pressure have been analyzed in systems with a density ranging from 0.855 to 2.151 g/cm(3). A ionic collective mechanism which leads to the formation of oligomers has been found by both spin restricted and spin polarized formalism. The maximally localized Wannier centers analysis has allowed us to characterize the addition scheme and to identify a Wannier center with a high spread value involved in the formation of the principal reaction products.
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