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Monte Carlo Studies of the Microscopic Properties of Organic Thin Films

Siepmann, J. I. / McDonald, I. R.

Abstract We present a selection of results obtained from Monte Carlo simulations of systems of alkyl thiol molecules chemisorbed on a gold surface. Topics discussed include the nature of the orientational, translational and conformational disorder within the monolayer and its dependence on the assumed potential model; the structural relaxation of a monolayer in response to the approach of a force-microscope tip; the tendency for different species to segregate in mixed systems consisting of alkyl thiols of different lengths; and the relative merits of the Monte Carlo and molecular dynamics methods of simulation.

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Monte Carlo Studies of the Microscopic Properties of Organic Thin Films

Siepmann, J. I. / McDonald, I. R.

Abstract We present a selection of results obtained from Monte Carlo simulations of systems of alkyl thiol molecules chemisorbed on a gold surface. Topics discussed include the nature of the orientational, translational and conformational disorder within the monolayer and its dependence on the assumed potential model; the structural relaxation of a monolayer in response to the approach of a force-microscope tip; the tendency for different species to segregate in mixed systems consisting of alkyl thiols of different lengths; and the relative merits of the Monte Carlo and molecular dynamics methods of simulation.

Monte Carlo Studies of the Microscopic Properties of Organic Thin Films

Siepmann, J. I. / McDonald, I. R.

Abstract We present a selection of results obtained from Monte Carlo simulations of systems of alkyl thiol molecules chemisorbed on a gold surface. Topics discussed include the nature of the orientational, translational and conformational disorder within the monolayer and its dependence on the assumed potential model; the structural relaxation of a monolayer in response to the approach of a force-microscope tip; the tendency for different species to segregate in mixed systems consisting of alkyl thiols of different lengths; and the relative merits of the Monte Carlo and molecular dynamics methods of simulation.

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Title:

Monte Carlo Studies of the Microscopic Properties of Organic Thin Films

Contributors:

Siepmann, J. I. (author) / McDonald, I. R. (author)

Published in:

Computations for the Nano-Scale ; 49-62

NATO ASI Series ; 240

Publication date:

1993-01-01

Size:

14 pages

ISBN:

978-94-011-1956-6 , 978-94-010-4864-4

ISSN:

DOI:

https://doi.org/10.1007/978-94-011-1956-6_5

Type of media:

Article/Chapter (Book)

Type of material:

Electronic Resource

Language:

English

Keywords:

Monte Carlo , Molecular Dynamic Calculation , Organic Thin Film , Conformational Disorder , Conformational Defect Physics , Condensed Matter Physics , Surfaces and Interfaces, Thin Films , Theoretical, Mathematical and Computational Physics , Physical Chemistry

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