Accelerated molecular dynamics of temperature-programed desorption

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

Research output: Contribution to journalArticlepeer-review

25 Scopus citations


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
Issue number4
StatePublished - Jan 26 2009

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy


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