title: Mechanism of the Ethylene Polymerization at Very High Pressure.
abstract: The reaction of ethylene in condensed phases under high pressure has been investigated by ab initio molecular dynamics. Both disordered and crystalline samples have been simulated, and some insights on the reaction mechanism have been obtained. System size effects have been investigated for the disordered samples. A polymerization reaction occurs by an ionic mechanism. In both the disordered and the crystal phases, the reaction products obtained (linear chains in the disordered systems and branched chains in the crystal) are in qualitative agreement with the experiments.
authors.affiliation: Laboratorio di Spettroscopia Molecolare, Dipartimento di Chimica, Universitá di Firenze, Via della Lastruccia 3, Sesto Fiorentino, and European Laboratory for Nonlinear Spectroscopy (LENS), Via Nello Carrara, Sesto Fiorentino, Italy.
authors.forename: Martina
authors.initials: M
authors.lastname: Mugnai
authors.affiliation: Laboratorio di Spettroscopia Molecolare, Dipartimento di Chimica, Universitá di Firenze, Via della Lastruccia 3, Sesto Fiorentino, and European Laboratory for Nonlinear Spectroscopy (LENS), Via Nello Carrara, Sesto Fiorentino, Italy.
authors.forename: Marco
authors.initials: M
authors.lastname: Pagliai
authors.affiliation: Laboratorio di Spettroscopia Molecolare, Dipartimento di Chimica, Universitá di Firenze, Via della Lastruccia 3, Sesto Fiorentino, and European Laboratory for Nonlinear Spectroscopy (LENS), Via Nello Carrara, Sesto Fiorentino, Italy.
authors.forename: Gianni
authors.initials: G
authors.lastname: Cardini
authors.affiliation: Laboratorio di Spettroscopia Molecolare, Dipartimento di Chimica, Universitá di Firenze, Via della Lastruccia 3, Sesto Fiorentino, and European Laboratory for Nonlinear Spectroscopy (LENS), Via Nello Carrara, Sesto Fiorentino, Italy.
authors.forename: Vincenzo
authors.initials: V
authors.lastname: Schettino