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Molecular Dynamics Study of A Model Langmuir-Blodgett Film

Published online by Cambridge University Press:  28 February 2011

James P. Bareman ,
Gianni Cardini  and
Michael L. Klein
James P. Bareman
Affiliation:
University of Pennsylvania, Dept. of Chemistry and Laboratory for Research into the Structure of Matter, Philadelphia, PA 19104-6323
Gianni Cardini
Affiliation:
Universith di Firenze, Dipartimento di Chimica, 50121 Florence, Italy
Michael L. Klein
Affiliation:
University of Pennsylvania, Dept. of Chemistry and Laboratory for Research into the Structure of Matter, Philadelphia, PA 19104-6323
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Abstract

Molecular dynamics calculations have been carried out on a primitive model of a Langmuir-Blodgett film. The model consists of a patch of 151 molecules, each with a head group and a 19 pseudoatom tail, physisorbed on a planar substrate at room temperature. The aggregated patch is found to be a stable entity for the duration of the calculation (200 ps), with structural features similar to those found in previous calculations on a monolayer system which employed periodic boundary conditions but no explicit headgroup. Results are presented for the density distribution normal to the surface, the average chain tilt angle distribution and for the number of gauche defects.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 141: Symposium T – Atomic Scale Calculations in Materials Science , 1988 , 411
Copyright
Copyright © Materials Research Society 1989

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