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Title: The effect of particle size on the morphology and thermodynamics of diblock copolymer/tethered-particle membranes

A combination of self-consistent field theory and density functional theory was used to examine the effect of particle size on the stable, 3-dimensional equilibrium morphologies formed by diblock copolymers with a tethered nanoparticle attached either between the two blocks or at the end of one of the blocks. Particle size was varied between one and four tenths of the radius of gyration of the diblock polymer chain for neutral particles as well as those either favoring or disfavoring segments of the copolymer blocks. Phase diagrams were constructed and analyzed in terms of thermodynamic diagrams to understand the physics associated with the molecular-level self-assembly processes. Typical morphologies were observed, such as lamellar, spheroidal, cylindrical, gyroidal, and perforated lamellar, with the primary concentration region of the tethered particles being influenced heavily by particle size and tethering location, strength of the particle-segment energetic interactions, chain length, and copolymer radius of gyration. The effect of the simulation box size on the observed morphology and system thermodynamics was also investigated, indicating possible effects of confinement upon the system self-assembly processes.
Authors:
;  [1]
  1. Materials Research and Innovation Laboratory (MRAIL), Department of Chemical and Biomolecular Engineering, University of Tennessee, Knoxville, Tennessee 37996 (United States)
Publication Date:
OSTI Identifier:
22415952
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 21; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; COMPUTERIZED SIMULATION; CONCENTRATION RATIO; COPOLYMERS; DENSITY FUNCTIONAL METHOD; EQUILIBRIUM; MEMBRANES; MORPHOLOGY; NANOPARTICLES; PARTICLE SIZE; PHASE DIAGRAMS; SELF-CONSISTENT FIELD; THERMODYNAMICS; THREE-DIMENSIONAL LATTICES