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Title: A self-consistent field study of diblock copolymer/charged particle system morphologies for nanofiltration membranes

A combination of self-consistent field theory and density functional theory was used to examine 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. Both neutral and interacting particles were examined, with and without favorable/unfavorable energetic potentials between the particles and the block segments. The phase diagrams of the various systems were constructed, allowing the identification of three types of ordered mesophases composed of lamellae, hexagonally packed cylinders, and spheroids. In particular, we examined the conditions under which the mesophases could be generated wherein the tethered particles were primarily located within the interface between the two blocks of the copolymer. Key factors influencing these properties were determined to be the particle position along the diblock chain, the interaction potentials of the blocks and particles, the block copolymer composition, and molecular weight of the copolymer.
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:
22253241
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 139; Journal Issue: 24; Other Information: (c) 2013 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; CHARGED PARTICLES; COPOLYMERS; CYLINDERS; DENSITY FUNCTIONAL METHOD; INTERACTIONS; LIQUID CRYSTALS; MEMBRANES; MOLECULAR WEIGHT; MORPHOLOGY; PARTICLES; PHASE DIAGRAMS; SELF-CONSISTENT FIELD