ArticleMolecules (Basel, Switzerland)2026
Benchmarking OPLS-AA and OpenFF for HDI-PEG Thermoplastic Polyurethanes with Varying Soft-Segment Length.
Article in Molecules (Basel, Switzerland), 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Thermoplastic polyurethane properties are governed by the interplay between soft-segment mobility, hard-segment interactions, and segmented morphology, yet the extent to which atomistic predictions of their thermal and mechanical behavior depend on force-field choice remains insufficiently benchmarked. Here, we combine FTIR, DSC, TGA, and tensile testing with all-atom molecular dynamics simulations to investigate HDI-PEG polyurethane systems across a controlled soft-segment series. Experimentally, films with PEG molecular weights of 400, 1000, and 1500 g/mol were characterized, while simulations were extended to 400-2000 g/mol to compare two complementary force-field frameworks under a consistent protocol: OPLS-AA, a conventional atom-type-based force field, and OpenFF/Sage, a direct-chemical-perception framework augmented here with bespoke torsional refinements. Both force fields reproduce the composition-driven decrease in Tg and density with increasing PEG length, but differ systematically in absolute values, with OPLS-AA predicting higher densities and Tg values than OpenFF. Tensile experiments show the highest elastic modulus for PEG400, a marked decrease at PEG1000, and a partial recovery at PEG1500. Although nanosecond-scale deformation simulations overestimate absolute moduli because they probe high-rate elastic response, they recover composition-dependent stiffness differences, with OpenFF yielding a more pronounced non-monotonic trend than OPLS-AA. Overall, this work provides an experimentally anchored benchmark for assessing which composition-driven trends in HDI-PEG polyurethanes are robust across force-field families, and which observables remain sensitive to model assumptions and simulation scale.
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