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The chemistry of acetone at extreme conditions by density functional molecular dynamics simulations
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10.1063/1.3533943
/content/aip/journal/jcp/134/6/10.1063/1.3533943
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/6/10.1063/1.3533943
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Seven simulation snapshots collected along the process of formation of hexane-2,5-dione and dihydrogen from two acetone molecules.

Image of FIG. 2.
FIG. 2.

The time variation of the distances between the atoms involved in the isomerization process in a small time zone around the effective migration of the hydrogen atom. The details in the time zone very close to the migration event are shown in the inset. The origin of the x-axis corresponds to the time passed since the beginning of the MD simulation. The solid line is the time variation of the O–C–C–H dihedral angle. (thin dashed line: C–H, dash–dot line: C–O, thick dashed line: O–H, dash-double dot line: C–C).

Image of FIG. 3.
FIG. 3.

Five snapshots of the isomerization process of acetone to propen-2-ol as occurs in the MD simulation at T = 2000 K and P = 5 GPa. The third figure in the first row is the starting of the hydrogen atom migration.

Image of FIG. 4.
FIG. 4.

The radial distribution functions of the H–O pair involving the dihydrogen molecule in the 0.5–5 (dashed line), 5–18 (double dash-dot line), 20–30 (dotted line), and 30–37.5 ps (solid line) time windows. In the inset the MSD of the center of mass of H2 is reported in logarithmic representation.

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/content/aip/journal/jcp/134/6/10.1063/1.3533943
2011-02-08
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: The chemistry of acetone at extreme conditions by density functional molecular dynamics simulations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/6/10.1063/1.3533943
10.1063/1.3533943
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