The chemistry of acetone at extreme conditions by density functional molecular dynamics simulations

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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.
Original languageEnglish
Pages (from-to)064502-1-064502-5
Number of pages5
JournalTHE JOURNAL OF CHEMICAL PHYSICS
Volume134
Publication statusPublished - 2011

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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