Abstract

COLQUE-ZACARIAS, Elba J.; CARRASCO, Cristhian; GHEZZI, Flavio  and  TICONA-BUSTILLOS, Armando R. Computational simulations to determine polyhydroxybutyrate torsion angles of a cluster. Revista Boliviana de Física [online]. 2018, vol.32, n.32, pp.20-24. ISSN 1562-3823.

ABSTRACT By means of Molecular Dynamics, a model that represents the properties of the poly-mer Polyhydroxybutyrate (PHB) is implemented. Different chain sizes of isolated PHBs (monomer, dimer, pentamer, decamer and vigomer) are analyzed. An agglomeration of 100 pentamers is produced in the ensemble at a constant pressure (NPT) forming a stable cubic configuration. This configuration allows for the calculation of density values which corre-spond to those found in the literature. Also, the calculation of torsion angles for both isolated chains and the agglomeration are found to coincide with those values reported in the literature. The parameters used in our model adequately represent the PHB characteristic. We conclude that the model is a useful tool for further studies of PHB

Keywords : Molecular dynamics; Interatomic distances and angles; Polymers; elas-tomers; plastics.

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