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Molecular dynamics simulation of salt diffusion in constituting phosphazene-based polymer electrolyte.

Sarabjeet Kaur1, S Swayamjyoti2, Vibhuti Taneja1

  • 1Department of Physics, Indian Institute of Technology Ropar, Rupnagar, Punjab 140001, India.

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|July 24, 2024
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Summary

This study uses molecular dynamics simulations to investigate phosphazene-based polymers for lithium-ion batteries. It reveals how polymer structure and interactions influence ion movement, crucial for advanced energy materials.

Keywords:
OPLS-AA force fieldhydrogen bonding networkintermolecular interactionsmolecular dynamic simulationpolymer electrolyteradial distribution functionsum frequency generation

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Physical Chemistry

Background:

  • Visualizing polymer behavior in liquid environments presents computational challenges for molecular dynamics (MD) simulations.
  • Accurate force fields (FFs) are essential for modeling the molecular dynamics of emerging polymer systems.
  • Phosphazene-based polymers show potential for use in lithium-ion polymer batteries.

Purpose of the Study:

  • To investigate the liquid electrolyte behavior of phosphazene-based polymers using MD simulations.
  • To explore the polymer's local structure, chain packing, and interfacial properties (wettability, hydrophobicity) against a silicon surface.
  • To understand the influence of polymer-ion linkage on lithium-ion diffusion in aqueous environments.

Main Methods:

  • Employed TIP3P potential for water and optimized potentials for liquid simulations (OPLS-AA) FFs.
  • Utilized a pseudocontinuum model within MD simulations.
  • Combined MD with surface-sensitive sum frequency generation (SFG) vibrational spectroscopy.

Main Results:

  • Identified the critical role of hydrophobic interactions with air and hydrophilic interactions with water for phosphazene-based polymers at interfaces.
  • Observed polymer-ion linkage becoming more pronounced with increased polymer weight fraction.
  • MD simulations revealed the linkage's influence on lithium-ion diffusion, corroborated by SFG spectroscopy at the air-aqueous interface.

Conclusions:

  • MD simulations provide invaluable insights into the molecular architecture and interfacial behavior of phosphazene-based polymers.
  • The study highlights the importance of understanding intermolecular interactions for designing advanced polymer electrolytes.
  • Findings support the use of MD as a versatile tool for research in biomedical and energy applications, including polymer lithium-ion batteries.