TY - GEN

T1 - Multi-scale simulation of the thermal desorption of large molecules from solid surfaces

AU - Fichthorn, Kristen Ann

AU - Miron, R. A.

AU - Kulkarni, Anil Kamalakant

PY - 2002/12/1

Y1 - 2002/12/1

N2 - 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.

AB - 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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M3 - Conference contribution

AN - SCOPUS:6344262054

SN - 0970827563

T3 - 2002 International Conference on Computational Nanoscience and Nanotechnology - ICCN 2002

SP - 156

EP - 158

BT - 2002 International Conference on Computational Nanoscience and Nanotechnology - ICCN 2002

A2 - Laudon, M.

A2 - Romanowicz, B.

T2 - 2002 International Conference on Computational Nanoscience and Nanotechnology - ICCN 2002

Y2 - 21 April 2002 through 25 April 2002

ER -