Structural characterization of a polymer of intrinsic microporosity: X-ray scattering with interpretation enhanced by molecular dynamics simulations

Amanda G. McDermott, Gregory S. Larsen, Peter M. Budd, Coray M. Colina, James Patrick Runt

Research output: Contribution to journalArticle

44 Citations (Scopus)

Abstract

The first broad scattering vector (q) range X-ray scattering data for polymers of intrinsic microporosity (PIM-1), a polybenzodioxane with a ladder-type structure, was reported. PIM-1 was synthesized and 100 μm thick films were cast from chloroform solution under ambient conditions. Powder samples were precipitated by adding a solution of PIM-1 (in tetrahydrofuran) to methanol. Prior to scattering measurements, all samples were degassed in a vacuum oven at 120-130°C for at least 24 h. To model PIM-1, chains were grown at a low density to a target length of 10 repeat units and then compressed to a 45-Å box with a realistic density using LAMMPS with bonded parameters from GAFF, non-bonded parameters from TraPPE, and charges from ab initio calculations with Gaussian 03 and RESP. The broad peaks observed superimposed represent characteristic distances between segments or sites of contortion on different chains.

Original languageEnglish (US)
Pages (from-to)14-16
Number of pages3
JournalMacromolecules
Volume44
Issue number1
DOIs
StatePublished - Jan 11 2011

Fingerprint

Microporosity
X ray scattering
Molecular dynamics
Polymers
Scattering
Computer simulation
Ladders
Ovens
Chloroform
Chlorine compounds
Thick films
Powders
Methanol
Vacuum
tetrahydrofuran

All Science Journal Classification (ASJC) codes

  • Organic Chemistry
  • Materials Chemistry
  • Polymers and Plastics
  • Inorganic Chemistry

Cite this

McDermott, Amanda G. ; Larsen, Gregory S. ; Budd, Peter M. ; Colina, Coray M. ; Runt, James Patrick. / Structural characterization of a polymer of intrinsic microporosity : X-ray scattering with interpretation enhanced by molecular dynamics simulations. In: Macromolecules. 2011 ; Vol. 44, No. 1. pp. 14-16.
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Structural characterization of a polymer of intrinsic microporosity : X-ray scattering with interpretation enhanced by molecular dynamics simulations. / McDermott, Amanda G.; Larsen, Gregory S.; Budd, Peter M.; Colina, Coray M.; Runt, James Patrick.

In: Macromolecules, Vol. 44, No. 1, 11.01.2011, p. 14-16.

Research output: Contribution to journalArticle

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