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Fichthorn KA, Miron RA. Thermal desorption of large molecules from solid surfaces. Phys Rev Lett. 2002;89(19):196103doi: 10.1103/PhysRevLett.89.196103.
Fichthorn, K. A., & Miron, R. A. (2002). Thermal desorption of large molecules from solid surfaces. Physical review letters, 89(19), 196103. https://doi.org/10.1103/PhysRevLett.89.196103
Fichthorn, Kristen A, and Miron, Radu A. "Thermal desorption of large molecules from solid surfaces." Physical review letters vol. 89,19 (2002): 196103. doi: https://doi.org/10.1103/PhysRevLett.89.196103
Fichthorn KA, Miron RA. Thermal desorption of large molecules from solid surfaces. Phys Rev Lett. 2002 Nov 04;89(19):196103. doi: 10.1103/PhysRevLett.89.196103. Epub 2002 Oct 21. PMID: 12443133.
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Phys Rev Lett. 2002 Nov 04;89(19):196103. doi: 10.1103/PhysRevLett.89.196103. Epub 2002 Oct 21.

Thermal desorption of large molecules from solid surfaces.

Physical review letters

Kristen A Fichthorn, Radu A Miron

Affiliations

  1. Departments of Chemical Engineering and Physics, The Pennsylvania State University, University Park, Pennsylvania 16802, USA.

PMID: 12443133 DOI: 10.1103/PhysRevLett.89.196103

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 Au(111). We find that the binding of a large molecule to a solid surface involves different types of local minima. The preexponential factors increase with increasing chain length and can be substantially larger than typical estimates for small molecules. Our results match recent experimental studies and indicate that a proper treatment of conformational isomerism and entropy, heretofore not found in coarse-grained models, is essential to quantitatively describe the thermal desorption of large molecules from solid surfaces.

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