Atomistic Simulation of Amorphous Poly(Lactic Acid) Blends: Stereodependent Miscibility and Properties

IF 5.1 1区化学 Q1 POLYMER SCIENCE

Macromolecules Pub Date : 2024-11-30 DOI:10.1021/acs.macromol.4c01885

Daria V. Guseva, Alexei A. Lazutin, Valentina V. Vasilevskaya

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Abstract

A series of amorphous bidisperse poly(lactic acid) systems containing two types of linear chains in different ratios, with different chain lengths and enantiomeric compositions, have been simulated by the molecular dynamics method, and their structural, thermophysical, and mechanical properties have been studied and compared with those of amorphous poly(L-lactic acid). The calculated average segregation parameter, the pair correlation function, and the accessible surface area of the components reveal that the effective local intermixing of the chains worsens only with the addition of the alternating poly(LD-lactic acid) chains with the same degree of polymerization. In all other cases, it becomes better. The blend characteristics change monotonically as the fraction of the shorter chains increases and can demonstrate more complex behavior in blends of chains with the same length. The effect of stereodependent miscibility, i.e., the change in local miscibility of polymer chains due to their different stereoisomeric states, has been discovered and described. The results obtained may be useful for the production of poly(L-lactic acid) with the desired properties.

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来源期刊

Macromolecules 工程技术-高分子科学

CiteScore

9.30

自引率

16.40%

发文量

942

审稿时长

2 months

期刊介绍： Macromolecules publishes original, fundamental, and impactful research on all aspects of polymer science. Topics of interest include synthesis (e.g., controlled polymerizations, polymerization catalysis, post polymerization modification, new monomer structures and polymer architectures, and polymerization mechanisms/kinetics analysis); phase behavior, thermodynamics, dynamic, and ordering/disordering phenomena (e.g., self-assembly, gelation, crystallization, solution/melt/solid-state characteristics); structure and properties (e.g., mechanical and rheological properties, surface/interfacial characteristics, electronic and transport properties); new state of the art characterization (e.g., spectroscopy, scattering, microscopy, rheology), simulation (e.g., Monte Carlo, molecular dynamics, multi-scale/coarse-grained modeling), and theoretical methods. Renewable/sustainable polymers, polymer networks, responsive polymers, electro-, magneto- and opto-active macromolecules, inorganic polymers, charge-transporting polymers (ion-containing, semiconducting, and conducting), nanostructured polymers, and polymer composites are also of interest. Typical papers published in Macromolecules showcase important and innovative concepts, experimental methods/observations, and theoretical/computational approaches that demonstrate a fundamental advance in the understanding of polymers.