Accelerated molecular dynamics of temperature-programed desorption

Kelly E. Becker, Maria H. Mignogna, Kristen Ann Fichthorn

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Abstract

We use accelerated molecular dynamics to simulate temperature-programed desorption (TPD) of n-pentane from the basal plane of graphite in the first atomistic simulations to probe TPD over laboratory time scales. Although the simulated TPD spectra agree with experiment, a detailed analysis reveals underlying kinetic phenomena that contrast the standard experimental interpretation and opens new possibilities for understanding molecular kinetics at solid surfaces.

Original languageEnglish (US)
Article number046101
JournalPhysical Review Letters
Volume102
Issue number4
DOIs
Publication statusPublished - Jan 26 2009

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All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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