Interaction of gas molecules with crystalline polymer separation membranes

Atomic-scale modeling and first-principles calculations

Yanting Wang, Sergey Rashkeev, John R. Klaehn, Christopher J. Orme, Eric S. Peterson

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

Carbon dioxide (CO2)-induced plasticization can significantly decrease the gas separation performance of membranes in high-temperature or high pressure conditions, such as industrial methane (CH4) separations. In this paper, we investigated the crystalline phase of three polymers (polybenzimidazole (PBI), bis(isobutylcarboxy)polybenzimidazole (PBI-Butyl), and Kapton™) and interactions between gas molecules (CO2 and N2) and these polymers. A novel, molecular dynamics (MD) based, computational technique was employed to find unknown crystalline structures of these polymer materials. The interaction of CO2 and N2 gases with these crystals was studied by first-principles calculations and by classical MD simulations. The results provide useful information for qualitative understanding the permeability, diffusivity, and plastic swelling in these materials caused by gas molecules absorbed in a polymer matrix.

Original languageEnglish
Pages (from-to)176-183
Number of pages8
JournalJournal of Membrane Science
Volume384
Issue number1-2
DOIs
Publication statusPublished - 15 Nov 2011
Externally publishedYes

Fingerprint

Polymers
Gases
polybenzimidazole
Crystalline materials
membranes
Membranes
Molecules
polymers
Molecular Dynamics Simulation
gases
Molecular dynamics
molecules
interactions
molecular dynamics
Kapton (trademark)
Methane
Polymer matrix
Carbon Dioxide
swelling
Plastics

Keywords

  • Bis(isobutylcarboxy)polybenzimidazole
  • Kapton
  • Molecular dynamics (MD)
  • Plasticization
  • Polybenzimidazole

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Materials Science(all)
  • Biochemistry
  • Filtration and Separation

Cite this

Interaction of gas molecules with crystalline polymer separation membranes : Atomic-scale modeling and first-principles calculations. / Wang, Yanting; Rashkeev, Sergey; Klaehn, John R.; Orme, Christopher J.; Peterson, Eric S.

In: Journal of Membrane Science, Vol. 384, No. 1-2, 15.11.2011, p. 176-183.

Research output: Contribution to journalArticle

Wang, Yanting ; Rashkeev, Sergey ; Klaehn, John R. ; Orme, Christopher J. ; Peterson, Eric S. / Interaction of gas molecules with crystalline polymer separation membranes : Atomic-scale modeling and first-principles calculations. In: Journal of Membrane Science. 2011 ; Vol. 384, No. 1-2. pp. 176-183.
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