A Computational Procedure for Atomistic Modelling of Polyphosphazenes towards Better Capturing Molecular-Level...

Area of Science:

• Polymer Science
• Materials Science
• Computational Chemistry

Background:

• Poly(phosphazenes) (PZs) are versatile polymers with tunable properties.
• Limited molecular simulations exist for PZs, and a general testing procedure is needed.

Purpose of the Study:

• To develop and validate a general in situ polymerization procedure for testing poly(phosphazenes) using molecular dynamics simulations.
• To investigate the thermo-mechanical properties of four specific poly(phosphazenes).

Main Methods:

• In situ polymerization procedure development.
• Molecular dynamics simulations.
• Testing of density and glass transition temperature for poly(dichlorophosphazene) (PZ-DC), poly[bis(2,2,2-trifluoroethoxy)]phosphazene (PZ-TFE), poly(2,2,2-trifluoroethoxy-5,6-diazidohexanoxy) phosphazene (PZ-Azido), and poly(2,2,2-trifluoroethoxy-5,6-dinitratohexanoxy)phosphazene (PZ-Nitrato).

Main Results:

• The developed procedure successfully generated and tested four different poly(phosphazenes).
• Predicted thermo-mechanical properties (density, glass transition temperature) showed good agreement with experimental data where available.
• Demonstrated reproducibility and reliability of the simulation procedure.

Conclusions:

• The in situ polymerization and molecular dynamics simulation procedure is effective for studying poly(phosphazenes).
• This method aids in understanding the molecular-scale behavior and tuning properties of PZs for specific applications.