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Updated: Oct 22, 2025

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Density functional theory-based analyses on selective gas separation by β-PVDF-supported ionic liquid membranes.

Ranjini Sarkar1, Tarun Kumar Kundu1

  • 1Department of Metallurgical and Materials Engineering, Indian Institute of Technology Kharagpur, Kharagpur, West Bengal, 721302, India.

Journal of Molecular Graphics & Modelling
|August 26, 2021
PubMed
Summary

This study reveals that β-polyvinylidene fluoride (PVDF) supports enhance ionic liquid (IL) membranes for selective gas adsorption. These advanced membranes effectively separate CO2 and H2 from gas mixtures.

Keywords:
DOSDispersion corrected DFTGas adsorptionGas separationHydrogen bondsNCINon-covalent interactionsPVDF/IL membranesQTAIMRDGThermochemistry

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Chemical Engineering

Background:

  • Developing efficient polymer-supported ionic liquid (IL) membranes for gas separation is crucial but challenging.
  • Understanding the adsorption properties of ILs and support materials is key to optimizing membrane performance.

Purpose of the Study:

  • To investigate the quantum chemical perspective of selective gas adsorption in α- and β-polyvinylidene fluoride (PVDF)-supported IL membranes.
  • To evaluate the adsorption efficiency of CO2, CO, CH4, and H2 mixtures on these membranes.
  • To elucidate the role of IL/support interactions and gas adsorption on the support material.

Main Methods:

  • Dispersion-corrected density functional calculations were employed.
  • Analyses included interaction energies, nonbonding interactions (SAPT), NBO, QTAIM, RDG, frontier orbitals, DOS, and thermochemical analyses.
  • Both α- and β-PVDF supported imidazolium- and pyridinium-based ILs were studied.

Main Results:

  • β-PVDF demonstrated superior binding with ILs and better gas affinity compared to α-PVDF.
  • Gas adsorption occurred via weak hydrogen bonds, indicating physisorption with favorable adsorption energies.
  • All β-PVDF/IL systems showed the highest affinity for CO2 and the lowest for H2.

Conclusions:

  • β-PVDF is a more suitable membrane component than α-PVDF for IL-based gas separation.
  • The studied membranes exhibit effective selective adsorption of CO2 and H2 from gas mixtures.
  • Quantum chemical calculations provide detailed insights into gas adsorption mechanisms in these advanced materials.