Ab initio molecular dynamics simulations have been performed as a function of density for a disordered sample of butadiene (CH2=CH−CH=CH2) at ambient temperature. At high density the system spontaneously reacts, in the ground state, with an ionic mechanism to mainly produce trans poly-butadiene chains. The reaction mechanism has been characterized. The pressure strongly modifies the molecular dipole generating cooperative phenomena in the sample.
Charge separation and polymerization of hydrocarbons at ultrahigh pressure / MARTINA MUGNAI; G. CARDINI; V. SCHETTINO. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - STAMPA. - 70:(2004), pp. 020101(1)-020101(4). [10.1103/PhysRevB.70.020101]
Charge separation and polymerization of hydrocarbons at ultrahigh pressure
CARDINI, GIANNI
;SCHETTINO, VINCENZO
2004
Abstract
Ab initio molecular dynamics simulations have been performed as a function of density for a disordered sample of butadiene (CH2=CH−CH=CH2) at ambient temperature. At high density the system spontaneously reacts, in the ground state, with an ionic mechanism to mainly produce trans poly-butadiene chains. The reaction mechanism has been characterized. The pressure strongly modifies the molecular dipole generating cooperative phenomena in the sample.
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