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- W2020134663 abstract "Ab initio molecular dynamics based on density functional theory within the generalized gradient approximation was used to explore decomposition on Al(111) of butanol-alcohol and butanoic-acid, two important boundary additives in Al processing. Each molecule was oriented with its functional group closest to the surface and then given an initial velocity toward the surface. Decomposition occurred upon collision with Al(111) resulting in the formation of adhered fragments that represent the very initial stages in additive film formation during plastic deformation where nascent Al is liberated. Bonding interactions over the simulation time frames were explored with contours of the electron localization function. Results of the simulations were compared with existing experimental studies of chemical decomposition on clean Al surfaces and found to be in qualitative accord. The effects of other initial molecular orientations on decomposition were explored in ancillary calculations where the molecules were rotated through $90ifmmode^circelsetextdegreefi{}$ and $180ifmmode^circelsetextdegreefi{}$ prior to collision with Al(111)." @default.
- W2020134663 created "2016-06-24" @default.
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- W2020134663 creator A5051082981 @default.
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- W2020134663 date "2009-03-19" @default.
- W2020134663 modified "2023-09-26" @default.
- W2020134663 title "Dynamic decomposition of aliphatic molecules on Al(111) from<i>ab initio</i>molecular dynamics" @default.
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- W2020134663 doi "https://doi.org/10.1103/physrevb.79.125419" @default.
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