Poly(3-hydroxybutyrate) Crystallization: Investigation by Physicochemical Methods and Molecular Dynamics Simulations
Year: 2025
Type: article
Abstract: Poly(3-hydroxybutyrate) (PHB) is a polymer of a polyhydroxyalkanoate family which when synthesized using the biotechnological methods is biocompatible and biodegradable. However, the complex crystallization behavior of this polymer makes its physical properties difficult to predict accurately. We performed the Raman spectroscopy and surface free energy calculation on five samples of different molecular weights, which did not reveal any significant differences among the samples. In addition, the molecular dynamics simulations using 100 monomer long chains were performed. Our simulation boxes of the polymeric material were found to behave appropriately in response to changes in temperature, and the Young modulus of the simulation boxes were found to be 2.08, 1.84 and 2.9 for the production, annealing and quenching runs, respectively.
Source: INEOS OPEN
DOI: 10.32931/io2566a
Authors: M. A. Hossain, G. A. Bonartseva, V. V. Voinova, A. S. Pryadko, M. A. Surmeneva, R. A. Surmenev, A. P. Bonartsev
Language: English
Subfield: Polymers and Plastics
Field: Materials Science
Domain: Physical Sciences
Open Access status: hybrid
OpenAlex ID: W4413641048