Multiscale Simulation of the Thermal Desorption of Large Molecules from Solid Surfaces

	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, US
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, 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.
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ISBN:	0-9708275-6-3
Pages:	504
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