The chemistry of acetone at extreme conditions by density functional molecular dynamics simulations |
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Authors: | Ferrante Francesco Lo Celso Fabrizio Triolo Roberto Taleyarkhan Rusi P |
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Institution: | Dipartimento di Chimica Stanislao Cannizzaro Universita? degli Studi di Palermo, Viale delle Scienze, Parco d'Orleans II, 90128, Palermo, Italy. |
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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. |
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