title: Accelerated molecular dynamics of temperature-programed desorption.
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.
authors.affiliation: Department of Chemical Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, USA.
authors.forename: Kelly E
authors.initials: KE
authors.lastname: Becker
authors.forename: Maria H
authors.initials: MH
authors.lastname: Mignogna
authors.forename: Kristen A
authors.initials: KA
authors.lastname: Fichthorn