Multi-scale simulation of the thermal desorption of large molecules from solid surfaces

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Abstract

We use molecular-dynamics simulations and importance sampling to obtain transition-state theory rate constants for thermal desorption of an n-alkane series from Pt(111). These simulations indicate that the binding of a large molecule to a solid surface is a complex phenomenon involving many local minima. The existence of local minima invalidates the interpretation of thermal desorption as a single, first-order rate process. Because the number of local minima increases with increasing chain length, n-alkane adsorption becomes increasingly dominated by entropy for longer chains. Consequently, the binding energy increases in a less-than-linear way with increasing chain length. Our results provide a quantitative explanation for results and trends in recent experimental studies.

Original languageEnglish (US)
Title of host publication2002 International Conference on Computational Nanoscience and Nanotechnology - ICCN 2002
EditorsM. Laudon, B. Romanowicz
Pages156-158
Number of pages3
StatePublished - Dec 1 2002
Event2002 International Conference on Computational Nanoscience and Nanotechnology - ICCN 2002 - San Juan, Puerto Rico
Duration: Apr 21 2002Apr 25 2002

Publication series

Name2002 International Conference on Computational Nanoscience and Nanotechnology - ICCN 2002

Other

Other2002 International Conference on Computational Nanoscience and Nanotechnology - ICCN 2002
CountryPuerto Rico
CitySan Juan
Period4/21/024/25/02

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All Science Journal Classification (ASJC) codes

  • Engineering(all)

Cite this

Fichthorn, K. A., Miron, R. A., & Kulkarni, A. K. (2002). Multi-scale simulation of the thermal desorption of large molecules from solid surfaces. In M. Laudon, & B. Romanowicz (Eds.), 2002 International Conference on Computational Nanoscience and Nanotechnology - ICCN 2002 (pp. 156-158). (2002 International Conference on Computational Nanoscience and Nanotechnology - ICCN 2002).