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<p>Molecular dynamics (MD) simulations in combination of experimental characterization is advanced to design gelatin/pectin/beeswax bioplastics enriched with <i>Lavandula officinalis</i> essential oil (EO) for active food packaging. MD simulations (three 150 ns runs) showed that EO incorporation promotes a denser, more organized polymer network, evidenced by reduced radius of gyration, lower solvent-accessible surface area, decreased RMSD/RMSF, and preserved hydrogen bonding. Free energy landscape analysis revealed deeper, well-defined minima in EO-loaded films (BES), indicating enhanced conformational stability. FTIR and SEM analyses captured structural evolution before and after biodegradation. Pre-degradation, EO/polymer interactions were confirmed via hydrogen bonding and ester linkages, while SEM revealed compact, continuous BES films versus rougher, porous controls. Post-degradation, FTIR spectra showed attenuation and broadening of polysaccharide- and protein-related bands, and SEM revealed surface erosion and microcracks, more pronounced in controls. BES films retained partial integrity, indicating delayed degradation. Functionally, EO reduced water solubility (34.4% → 14.7%), water vapor transmission (2.99 → 1.40&#xa0;g&#xa0;m<sup>−2</sup>&#xa0;h<sup>−1</sup>), and oxygen permeability (1.76 → 0.60 × 10<sup>−7</sup>&#xa0;g&#xa0;mm<sup>−2</sup>&#xa0;s<sup>−1</sup>), while enhancing thermal stability (T<sub>d-max</sub>: 186.7 vs. 172.1&#xa0;°C) and mechanical stiffness (Young’s modulus: 3.4 → 21.8 MPa). BES films exhibited strong antioxidant activity (DPPH: 78.5%; ABTS: 75.8%) with pH-dependent release kinetics, faster under acidic conditions and sustained at neutral and alkaline pH. In strawberry packaging, EO-enriched films reduced moisture loss and preserved titratable acidity and soluble solids. Overall, EO acts as a supramolecular structuring agent, enhancing molecular organization, controlled antioxidant delivery, and functional performance while maintaining biodegradability, supporting its potential for advanced active bioplastic packaging.</p> Graphical abstract <p></p>

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Molecular dynamics insights into essential oil-enriched biopolymer films: structural stability and functional performance for active packaging

  • 期刊论文

  • 发表日期：

    2026年7月10日

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  • Imen Laib,
  • Djamel Eddine Laib,
  • Sabrine Boucetta,
  • Carlos Bengoechea,
  • Manuel Felix

摘要

Molecular dynamics (MD) simulations in combination of experimental characterization is advanced to design gelatin/pectin/beeswax bioplastics enriched with Lavandula officinalis essential oil (EO) for active food packaging. MD simulations (three 150 ns runs) showed that EO incorporation promotes a denser, more organized polymer network, evidenced by reduced radius of gyration, lower solvent-accessible surface area, decreased RMSD/RMSF, and preserved hydrogen bonding. Free energy landscape analysis revealed deeper, well-defined minima in EO-loaded films (BES), indicating enhanced conformational stability. FTIR and SEM analyses captured structural evolution before and after biodegradation. Pre-degradation, EO/polymer interactions were confirmed via hydrogen bonding and ester linkages, while SEM revealed compact, continuous BES films versus rougher, porous controls. Post-degradation, FTIR spectra showed attenuation and broadening of polysaccharide- and protein-related bands, and SEM revealed surface erosion and microcracks, more pronounced in controls. BES films retained partial integrity, indicating delayed degradation. Functionally, EO reduced water solubility (34.4% → 14.7%), water vapor transmission (2.99 → 1.40 g m−2 h−1), and oxygen permeability (1.76 → 0.60 × 10−7 g mm−2 s−1), while enhancing thermal stability (Td-max: 186.7 vs. 172.1 °C) and mechanical stiffness (Young’s modulus: 3.4 → 21.8 MPa). BES films exhibited strong antioxidant activity (DPPH: 78.5%; ABTS: 75.8%) with pH-dependent release kinetics, faster under acidic conditions and sustained at neutral and alkaline pH. In strawberry packaging, EO-enriched films reduced moisture loss and preserved titratable acidity and soluble solids. Overall, EO acts as a supramolecular structuring agent, enhancing molecular organization, controlled antioxidant delivery, and functional performance while maintaining biodegradability, supporting its potential for advanced active bioplastic packaging.

Graphical abstract