title: The chemistry of acetone at extreme conditions by density functional molecular dynamics simulations.
abstract: Density functional molecular dynamics simulations have been performed in the NVT ensemble (moles (N), volume (V) and temperature (T)) on a system formed by ten acetone molecules at a temperature of 2000 K and density ρ = 1.322 g cm(-3). These conditions resemble closely those realized at the interface of an acetone vapor bubble in the early stages of supercompression experiments and result in an average pressure of 5 GPa. Two relevant reactive events occur during the simulation: the condensation of two acetone molecules to give hexane-2,5-dione and dihydrogen and the isomerization to the enolic propen-2-ol form. The mechanisms of these events are discussed in detail.
authors.affiliation: Dipartimento di Chimica Stanislao Cannizzaro Università degli Studi di Palermo, Viale delle Scienze, Parco d'Orleans II, 90128, Palermo, Italy.
authors.forename: Francesco
authors.initials: F
authors.lastname: Ferrante
authors.forename: Fabrizio
authors.initials: F
authors.lastname: Lo Celso
authors.forename: Roberto
authors.initials: R
authors.lastname: Triolo
authors.forename: Rusi P
authors.initials: RP
authors.lastname: Taleyarkhan
mesh_terms: D000096:Acetone / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D011312:Pressure; D011789:Quantum Theory; D013696:Temperature
chemical_list: D000096:Acetone