Poly(3-hydroxybutyrate) Crystallization: Investigation by Physicochemical Methods and Molecular Dynamics Simulations

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.