1,720,996 research outputs found
Phantom chain simulations of realistically sized polymer-based nanocomposites
No full textPhantom chain MC simulations have been
performed for realistically sized systems of polymer chains
filled with solid nanoparticles. The results of the simulations
and simple theoretical considerations are used to rationalize a
number of parameters relevant to the characterization of these
systems. Even when the average number of nanoparticles in
contact with a chain is very small (much less than unity), the
nanoparticles are nodes of highly interconnected transient
networks bridged by the polymer chains
Monte Carlo simulations of polymers in nanoslits
No full textMonte Carlo computer simulations have been
performed for model polymers confined in slits of thickness
comparable to the transverse diameter of the chains. The
density of polymer within the slits is allowed to vary with
the slit thickness in such a way that the content of the slits is
always in equilibrium with a large reservoir of bulk polymer.
The calculations reveal the presence of polymer-mediated
attractive or repulsive interactions between the slit plates,
oscillating with the slit thickness in good agreement with
experimental results
Molecular Arrangements and Conformations of Liquid Unbranched Alkanes In Narrow Slits
No full textRealistic, atomistic models of liquid tridecane in broad slits (> 3 nm) and in narrow slits of thickness 1,2 nm and 1,0 nm have been obtained using the Monte Carlo technique. The setup of the models is such that the molecules in the slits are in equilibrium with the bulk liquid. The surfaces of the plates are modelled as two-dimensional arrays of hexagonally packed units having the same size and interaction parameters of a methylene group. The regions adjacent to the plates in slits with thickness > 3 nm are characterized by a well defined tendency to form partially ordered layer structures, while molecules at a distance from the plates larger than 1,5 nm are unperturbed. The simultaneous presence of two plates increases the tendency to form layer structures when their distance is 1,2 nm, while this tendency is almost totally destroyed when the slit is squeezed down to a thickness of 1,0 nm. This is also associated with a 10% decrease of the density in the latter slit
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