Molecular dynamics simulation and performance verification of γ-polyglutamic acid/cold water–soluble starch film formation and permeability

Yu, Z., Chen, Y., Chen, Y., Wei, Y., Fu, C., Liu, D., Niranjan, K. ORCID: https://orcid.org/0000-0002-6525-1543 and Han, C. (2024) Molecular dynamics simulation and performance verification of γ-polyglutamic acid/cold water–soluble starch film formation and permeability. Polymer Bulletin. ISSN 0170-0839 doi: 10.1007/s00289-024-05231-y

Abstract/Summary

Six types of γ-polyglutamic acid (γ-PGA)/cold water–soluble starch (St) composite-film models were constructed using molecular dynamics simulation, and their properties were investigated and compared with the corresponding experimental values. The compatibility between the composite film components was analyzed using the radial distribution function and mean square displacement (MSD). The hydrogen bond number and bond energy were used to track the film-formation process. The mechanical property data of the films were extracted, and MSD was used to analyze the permeability of the film to carbon dioxide, oxygen, water vapor, and carbon-16 saturated fatty acids. Finally, the simulated values of mechanical properties and permeability were compared with the experimental values. The results demonstrated that γ-PGA is well compatible with St. The intramolecular and intermolecular hydrogen bonds of γ-PGA and St did not change considerably during the film-formation process. The simulated values of the mechanical properties exhibited a similar trend as the experimental values; however, in terms of permeability, a difference was observed between the initial values of the simulated design and actual material parameters, as well as the complexity of the experiment.

Item Type	Article
URI	https://reading-clone.eprints-hosting.org/id/eprint/116099
Identification Number/DOI	10.1007/s00289-024-05231-y
Refereed	Yes
Divisions	Life Sciences > School of Chemistry, Food and Pharmacy > Department of Food and Nutritional Sciences > Food Research Group
Publisher	Springer
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