RT journal article
T1 Computational Investigation of the Structural Properties of Poly(lactic acid) and Its Stereoisomers: Shape, Size, and Flexibility
A1 Bacova, Petra
A1 Harmandaris, Vagelis
A1 Molina Rubio, Sergio Ignacio
A2 Ciencia de los Materiales e Ingeniería Metalúrgica y Química Inorgánica
AB In an effort to support the common cause of making the polymer industry moresustainable, studies involving computational methods have been enriched with polymers of naturalorigin. Owing to their complex structure often resembling proteins more than synthetic polymers,simulation studies of biobased polymers are very challenging. In this work, we present an atomisticstudy of poly(lactic acid) and its stereoisomers of multiple molecular weights in the melt. We showthat while the L- and D-stereoisomers exhibit similar global structural properties, copolymer chainsconsist of more compact and more spherical domains than their homopolymer analogues. Weinvestigate the local folding in these structures by examining intramolecular hydrogen bonding, packing length, and the geometricalparameters characterizing the n−π* interaction. This work provides a detailed description of the inner structure of thisbiodegradable polymer over various molecular weights and reveals its structural similarities with synthetic and biopolymer materials.
PB ACS Publications
YR 2025
FD 2025
LK http://hdl.handle.net/10498/36839
UL http://hdl.handle.net/10498/36839
LA eng
DS Repositorio Institucional de la Universidad de Cádiz
RD 11-nov-2026