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Polyimides Containing Phosphaphenanthrene Skeleton: Gas-Transport Properties and Molecular Dynamics Simulations.

Rimpa Chatterjee1, Soumendu Bisoi1, Anaparthi Ganesh Kumar1

  • 1Materials Science Centre, Indian Institute of Technology Kharagpur, Kharagpur 721302, India.

ACS Omega
|August 29, 2019
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Summary

New semifluorinated polyimide (PI) films with a phosphaphenanthrene skeleton exhibit excellent thermal, mechanical, and gas separation properties. Molecular dynamics simulations correlate these properties with the polymer structure, surpassing existing performance benchmarks.

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Area of Science:

  • Materials Science
  • Polymer Chemistry
  • Chemical Engineering

Background:

  • Development of advanced polymer films with tailored properties is crucial for various industrial applications.
  • Semifluorinated polyimides (PIs) are explored for their unique characteristics, but optimizing gas separation performance remains a challenge.
  • Incorporating novel structural motifs like phosphaphenanthrene skeletons can potentially enhance polymer properties.

Purpose of the Study:

  • To synthesize and characterize novel semifluorinated polyimide (PI) films featuring a phosphaphenanthrene skeleton.
  • To evaluate the thermal, mechanical, dielectric, and gas transport properties of the newly developed PI films.
  • To elucidate the relationship between the phosphaphenanthrene structure and the observed gas permeability and selectivity using molecular dynamics simulations.

Main Methods:

  • Synthesis of poly(amic acid)s followed by thermal imidization to form PI films.
  • Chemical structure confirmation using Fourier transform infrared (FTIR) and proton nuclear magnetic resonance (1H NMR) spectroscopy.
  • Thermal analysis (TGA), mechanical testing (tensile strength), dielectric measurements, gas permeability, and permselectivity tests.
  • Molecular dynamics (MD) simulations to study free volume characteristics and gas transport mechanisms.

Main Results:

  • Synthesized PI films demonstrated excellent thermal stability (Td10 up to 416 °C) and mechanical strength (up to 91 MPa).
  • The polymers exhibited a low dielectric constant (2.10-2.55 at 1 MHz) and high glass transition temperatures (Tg up to 261 °C).
  • High gas permeability (CO2 up to 175 barrer, O2 up to 64 barrer) and permselectivity (CO2/CH4 up to 51, O2/N2 up to 7.1) were achieved, surpassing existing benchmarks.
  • MD simulations provided insights into the influence of the phosphaphenanthrene skeleton on free volume and gas transport.

Conclusions:

  • The novel semifluorinated polyimides with phosphaphenanthrene skeletons offer a superior combination of thermal, mechanical, and gas separation properties.
  • These materials show significant potential for advanced membrane applications, particularly in gas separation processes.
  • The study highlights the effectiveness of incorporating phosphaphenanthrene units to enhance polymer performance and provides a foundation for further material design.