6533b827fe1ef96bd12870dd
RESEARCH PRODUCT
The chemistry of acetone at extreme conditions by density functional molecular dynamics simulations
Fabrizio Lo CelsoRoberto TrioloFrancesco FerranteRusi P. Taleyarkhansubject
DFT molecular dynamicsCondensationTemperatureacetoneGeneral Physics and AstronomyThermodynamicsMolecular Dynamics SimulationMolecular dynamicschemistry.chemical_compoundchemistryVolume (thermodynamics)extreme conditionPressureAcetoneQuantum TheoryPhysical chemistryVapor bubbleMoleculeDensity functional theoryPhysical and Theoretical ChemistryIsomerizationdescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2011-02-14 | The Journal of Chemical Physics |