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.
|Data di pubblicazione:||2011|
|Titolo:||The chemistry of acetone at extreme conditions by density functional molecular dynamics simulations|
|Autori:||Ferrante, F.; LO CELSO, F.; Triolo, R.; Taleyarkhan, R.|
|Tipologia:||Articolo su rivista|
|Citazione:||Ferrante, F., LO CELSO, F., Triolo, R., & Taleyarkhan, R. (2011). The chemistry of acetone at extreme conditions by density functional molecular dynamics simulations. THE JOURNAL OF CHEMICAL PHYSICS, 134, 064502-1-064502-5.|
|Tipo:||Articolo in rivista|
|Appare nelle tipologie:||01 - Articolo su rivista|