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