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Monte Carlo Simulations of the Interface between Polymer Melts and Solids. Effects of Chain Stiffness
Author(s) -
Vacatello Michele
Publication year - 2001
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/1521-3919(20010301)10:3<187::aid-mats187>3.0.co;2-j
Subject(s) - stiffness , monte carlo method , materials science , molecular dynamics , chain (unit) , polymer , center of mass (relativistic) , chemical physics , composite material , chemistry , computational chemistry , physics , mechanics , mathematics , statistics , astronomy , energy–momentum relation
This paper presents the results of a comparative Monte Carlo study of the influence of chain stiffness on the properties of dense systems of chain molecules near solid surfaces. All relevant properties of the interface (molecular packing, conformational distribution, dynamics) are modified by the inclusion of an intrinsic stiffness. Among the others, the density and degree of order of the first layer of units in contact with the surfaces and the thickness of the interfacial region increase with increasing chain stiffness, while the center of mass mobility near the surfaces and in the bulk shows a maximum for model chains with stiffness comparable to polymethylene.