Predicting Chemical Recyclability Thermodynamics via Molecular Simulations DOI Creative Commons
Vincent Nieboer, Peter Olsén, Karin Odelius

и другие.

Macromolecules, Год журнала: 2024, Номер 57(20), С. 9546 - 9554

Опубликована: Окт. 8, 2024

Designing the next generation of circular plastics can contribute to preventing environmental pollution and loss embedded value. In light this, assessing thermodynamic parameters, i.e., polymerization enthalpy (ΔHp) entropy (ΔSp) ring-opening polymerization, is becoming increasingly important as these directly connect chemical recyclability polymers. However, determining thermodynamics currently requires synthesis each monomer polymer structure, consuming large amounts time chemicals, making it unfeasible screen a myriad different structures find polymers with optimal properties recyclability. silico methods could mitigate issues drastically increase rate at which new recyclable be developed. We demonstrate how collision frequency between reactive groups in monomers, derived from nonreactive (i.e., no changes) molecular dynamics simulations, used for simultaneous computation ΔHp ΔSp respective 3.5 kJ mol–1 6.7 J K–1 average deviation experimental data.

Язык: Английский

Synthesis of alternating polyesters using a dual catalytic system of alkali metal alkoxides and crown ether DOI
Yiru Li,

Zhizhuang Li,

Weihong Zeng

и другие.

European Polymer Journal, Год журнала: 2024, Номер 220, С. 113497 - 113497

Опубликована: Окт. 11, 2024

Язык: Английский

Процитировано

1

Direct Monomer Recovery from Ring-Closing Depolymerization of Thermosets DOI Creative Commons
Chihui Zheng, Gadi Slor, Youwei Ma

и другие.

ACS Macro Letters, Год журнала: 2024, Номер unknown, С. 1704 - 1710

Опубликована: Дек. 7, 2024

Recovering monomers from the depolymerization of thermosets presents a significant challenge, which becomes even more daunting if one sets goal doing it directly, i.e., without complex chemical separation steps. To this end, we have synthesized new type polycarbonate thermoset by first copolymerizing alkyl cyclic carbonates (ACCs) with small amounts allyloxy (AoCCs), followed cross-linking resulting excess tetrathiol compounds under UV irradiation. These cross-linked polycarbonates demonstrate enhanced thermal and mechanical properties compared to their linear analogues, while maintaining polymers' capacity for ring-closing depolymerization. The process enables direct recovery ACC its dimer, bypassing steps that are commonly employed in recycling conventional chemically recyclable thermosets. yields range 74.7% 91.7% depending on ratios AoCC Furthermore, recovered can be repolymerized AoCCs leading same quality initially one.

Язык: Английский

Процитировано

1

Predicting Chemical Recyclability Thermodynamics via Molecular Simulations DOI Creative Commons
Vincent Nieboer, Peter Olsén, Karin Odelius

и другие.

Macromolecules, Год журнала: 2024, Номер 57(20), С. 9546 - 9554

Опубликована: Окт. 8, 2024

Designing the next generation of circular plastics can contribute to preventing environmental pollution and loss embedded value. In light this, assessing thermodynamic parameters, i.e., polymerization enthalpy (ΔHp) entropy (ΔSp) ring-opening polymerization, is becoming increasingly important as these directly connect chemical recyclability polymers. However, determining thermodynamics currently requires synthesis each monomer polymer structure, consuming large amounts time chemicals, making it unfeasible screen a myriad different structures find polymers with optimal properties recyclability. silico methods could mitigate issues drastically increase rate at which new recyclable be developed. We demonstrate how collision frequency between reactive groups in monomers, derived from nonreactive (i.e., no changes) molecular dynamics simulations, used for simultaneous computation ΔHp ΔSp respective 3.5 kJ mol–1 6.7 J K–1 average deviation experimental data.

Язык: Английский

Процитировано

0