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Title: Hydrogen-bonded aggregates in precise acid copolymers

We perform atomistic molecular dynamics simulations of melts of four precise acid copolymers, two poly(ethylene-co-acrylic acid) (PEAA) copolymers, and two poly(ethylene-co-sulfonic acid) (PESA) copolymers. The acid groups are spaced by either 9 or 21 carbons along the polymer backbones. Hydrogen bonding causes the acid groups to form aggregates. These aggregates give rise to a low wavevector peak in the structure factors, in agreement with X-ray scattering data for the PEAA materials. The structure factors for the PESA copolymers are very similar to those for the PEAA copolymers, indicating a similar distance between aggregates which depends on the spacer length but not on the nature of the acid group. The PEAA copolymers are found to form more dimers and other small aggregates than do the PESA copolymers, while the PESA copolymers have both more free acid groups and more large aggregates.
Authors:
 [1] ; ; ;  [2]
  1. Sandia National Laboratories, Albuquerque, New Mexico 87185 (United States)
  2. Center for Integrated Nanotechnologies, Sandia National Laboratories, Albuquerque, New Mexico 87185 (United States)
Publication Date:
OSTI Identifier:
22255165
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 5; Other Information: (c) 2014 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; ACRYLIC ACID; COPOLYMERS; ETHYLENE; HYDROGEN; MOLECULAR DYNAMICS METHOD; SIMULATION; STRUCTURE FACTORS; SULFONIC ACIDS; X-RAY DIFFRACTION