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Molecular Dynamics Study of Interface Structure in Composites Comprising Surface‐Modified SiO 2 Nanoparticles and a Polyimide Matrix
Author(s) -
Komarov P. V.,
Mikhailov I. V.,
Chiu Y.T.,
Chen S.M.,
Khalatur P. G.
Publication year - 2013
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/mats.201200063
Subject(s) - polyimide , materials science , nanocomposite , polymer , molecular dynamics , composite material , nanoparticle , composite number , polymer nanocomposite , matrix (chemical analysis) , surface (topology) , layer (electronics) , chemical engineering , nanotechnology , computational chemistry , chemistry , geometry , engineering , mathematics
The method of atomistic molecular dynamics simulations is used to investigate the static properties of the organic–inorganic interface in a polymer nanocomposite consisting of polyimide and silica nanoparticles with modified surface. Alkylsilane chains are used as the surface modifiers. The surface density and chains length of the modifier are the main parameters of the simulations. For simplicity, the model of the composite has been constructed as a polymer layer sandwiched between two solid surfaces. Our results show that one can change the properties of the interface between the polymer matrix and the inorganic filler by choosing the molecular weight and surface density of the modifier.