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1.
Soft Matter ; 18(28): 5194-5203, 2022 Jul 20.
Artigo em Inglês | MEDLINE | ID: mdl-35195649

RESUMO

Improving the electrical performance of macroradical epoxy thermosets to surpass the semiconductor threshold requires a comprehensive understanding of the electrical charge transport mechanisms and characteristics. In this study, we investigate the electrical properties of a non-conjugated radical thermoset in a rigid, three-dimensional (3D) motif cured under an external magnetic field. The outcomes of the four-angle analysis of the synchrotron IRM beamline provide for the first time quantitative insights into the molecular orientation at the atomic-scale level. These insights, in turn, were utilized to apply Quantum Computational modeling theories and Monte Carlo simulation to study the effect of the magnetic field-induced molecular alignment on tuning electrical charge transport characteristics. The results explored the impact of radical density on forming percolation networks, showing a robust protocol for designing polymers with high electrical/thermal conductivity.

2.
Polymers (Basel) ; 15(5)2023 Mar 06.
Artigo em Inglês | MEDLINE | ID: mdl-36904565

RESUMO

The power of computational modeling and simulation for establishing clear links between materials' intrinsic properties and their atomic structure has more and more increased the demand for reliable and reproducible protocols. Despite this increased demand, no one approach can provide reliable and reproducible outcomes to predict the properties of novel materials, particularly rapidly cured epoxy-resins with additives. This study introduces the first computational modeling and simulation protocol for crosslinking rapidly cured epoxy resin thermosets based on solvate ionic liquid (SIL). The protocol combines several modeling approaches, including quantum mechanics (QMs) and molecular dynamics (MDs). Furthermore, it insightfully provides a wide range of thermo-mechanical, chemical, and mechano-chemical properties, which agree with experimental data.

3.
Chem Asian J ; 18(13): e202300237, 2023 Jul 03.
Artigo em Inglês | MEDLINE | ID: mdl-37203862

RESUMO

The radical-bearing epoxy monomer could be the ideal embodiment of multifunctionality in epoxy-based materials. This study demonstrates the potential of macroradical epoxies as surface coating materials. A diepoxide monomer derivatized with a stable nitroxide radical is polymerized with a diamine hardener under the influence of a magnetic field. The magnetically oriented and stable radicals in the polymer backbone render the coatings antimicrobial. The unconventional use of magnets during polymerization proved crucial in correlating the structure-property relationships with antimicrobial performance inferred from oscillatory rheological technique, polarized macro-attenuated total reflectance - infrared (macro-ATR-IR) spectroscopy and X-ray photoelectron spectroscopy (XPS). The magnetic thermal curing influenced the surface morphology, resulting in a synergy of the coating's radical nature with microbiostatic performance assessed using the Kirby-Bauer test and liquid chromatography - mass spectroscopy (LC-MS). Further, the magnetic curing of blends with a traditional epoxy monomer demonstrates that radical alignment is more critical than radical density in imparting biocidal behavior. This study shows how the systematic use of magnets during polymerization could pave for probing more significant insights into the mechanism of antimicrobial action in radical-bearing polymers.

4.
Polymers (Basel) ; 14(22)2022 Nov 18.
Artigo em Inglês | MEDLINE | ID: mdl-36433142

RESUMO

Several environmental and techno-economic assessments highlighted the advantage of placing polystyrene-based materials in a circular loop, from production to waste generation to product refabrication, either following the mechanical or thermochemical routes. This review provides an assortment of promising approaches to solving the dilemma of polystyrene waste. With a focus on upcycling technologies available in the last five years, the review first gives an overview of polystyrene, its chemistry, types, forms, and varied applications. This work presents all the stages that involve polystyrene's cycle of life and the properties that make this product, in mixtures with other polymers, command a demand on the market. The features and mechanical performance of the studied materials with their associated images give an idea of the influence of recycling on the structure. Notably, technological assessments of elucidated approaches are also provided. No single approach can be mentioned as effective per se; hybrid technologies appear to possess the highest potential. Finally, this review correlates the amenability of these polystyrene upcycling methodologies to frontier technologies relating to 3D printing, human space habitation, flow chemistry, vertical farming, and green hydrogen, which may be less intuitive to many.

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