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Computer simulations of thin polymer layers
Author(s) -
Khalatur P. G.
Publication year - 1991
Publication title -
makromolekulare chemie. macromolecular symposia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.257
H-Index - 76
eISSN - 1521-3900
pISSN - 0258-0322
DOI - 10.1002/masy.19910440104
Subject(s) - plateau (mathematics) , surface (topology) , planar , chain (unit) , molecular dynamics , monolayer , materials science , polymer , distribution (mathematics) , molecular physics , space (punctuation) , distribution function , physics , chemical physics , statistical physics , chemistry , geometry , computational chemistry , thermodynamics , mathematics , nanotechnology , mathematical analysis , composite material , quantum mechanics , computer science , computer graphics (images) , operating system
Molecular dynamics calculations are used to explore the structure of dense monolayers of long‐chain molecules supported on a planar surface. As a model we consider ensembles of flexible chains consisting of N segments (N=32, 64 and 128) in a box with lateral (x, y) periodicity conditions. The effect of surface coverage on the conformational properties of chains is studied. At high coverages, the results of the simulations show that each chain is strongly stretched along the normal to the surface and the mean layer thickness is linear in N. The segment density distribution along the normal is found to be an universal function A 2/3 f (zA 1/3 N), where A is the surface area per chain. The high‐coverage distribution has a well defined broad plateau, in agreement with the so‐called blob model. In contrast to the predictions of this model, however, we observe that the chains are strongly stretched at all space scales. Differences between the results of simulations and those predicted by the mean‐field theory are also discussed.