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Benchmarking OPLS-AA and OpenFF for HDI-PEG Thermoplastic Polyurethanes with Varying Soft-Segment Length.

Francesco Blasina1, Tetiana Bubon1,2, Francesco Cristiano3

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Summary

This study benchmarks atomistic simulations for thermoplastic polyurethane (TPU) properties. It finds that while both OPLS-AA and OpenFF force fields capture trends, they differ in absolute values, impacting predictions of mechanical behavior.

Keywords:
OPLS-AAOpenFFelastic modulusglass transition temperaturemolecular dynamics simulationssoft-segment molecular weightthermoplastic polyurethanes

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Polymer Science

Background:

  • Thermoplastic polyurethane (TPU) properties depend on soft-segment mobility, hard-segment interactions, and morphology.
  • Accurate atomistic prediction of TPU thermal and mechanical behavior requires robust force-field benchmarking.

Purpose of the Study:

  • To benchmark two force-field frameworks (OPLS-AA and OpenFF/Sage) for predicting the thermal and mechanical properties of HDI-PEG polyurethanes.
  • To investigate the impact of soft-segment (PEG) molecular weight on TPU properties using experimental and simulation methods.

Main Methods:

  • Combined experimental techniques: Fourier-transform infrared spectroscopy (FTIR), Differential Scanning Calorimetry (DSC), Thermogravimetric Analysis (TGA), and tensile testing.
  • All-atom molecular dynamics simulations using OPLS-AA and OpenFF/Sage force fields across a range of PEG molecular weights (400-2000 g/mol).

Main Results:

  • Both force fields reproduced composition-driven decreases in glass transition temperature (Tg) and density with increasing PEG molecular weight.
  • OPLS-AA predicted higher absolute densities and Tg values compared to OpenFF.
  • Simulations recovered composition-dependent stiffness differences, with OpenFF showing a more pronounced non-monotonic trend than OPLS-AA.

Conclusions:

  • This work provides an experimental benchmark for assessing the robustness of composition-driven trends in HDI-PEG polyurethanes across different force fields.
  • The study highlights which observables are sensitive to force-field choice and simulation scale in predicting TPU behavior.