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 | Nanotech 2002 Vol. 2
Technical Proceedings of the 2002 International Conference on Computational Nanoscience and Nanotechnology
Chapter 8: Extended-Scale Atomistics |
| | Multiscale Simulation of the Thermal Desorption of Large Molecules from Solid Surfaces | | Authors: | K. Fichthorn, R.A. Miron and A. Kulkarni | | Affilation: | Pennsylvania State University, USA | | Pages: | 156 - 158 | | Keywords: | molecular dynamics, transition-state theory, thermal desorption | | 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, rst-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. |  | View paper | | ISBN: | 0-9708275-6-3 |
| Pages: | 504 |
| Hardcopy: | $100.00 |
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