Prediction of the Oligomer Distribution after Degradation of (Co)Polymers with Inserted Break Points

Fiona Liausvia, Wendy Rusli, A.M. van Herk (Corresponding author)

Onderzoeksoutput: Bijdrage aan tijdschriftTijdschriftartikelAcademicpeer review

6 Citaten (Scopus)

Samenvatting

Introduction of some weaker break points in otherwise all carbon backbone polymers produced via chain growth polymerizations can facilitate easy recycling and/or biodegradability. The break points are used to generate oligomers that then can be purified from additives and reconstituted into the circular polymers. In some cases, the oligomers can be biodegradable. For both purposes, predicting and controlling the oligomer length is of great importance. The authors look at chain growth polymerizations and compare the oligomer distributions obtained via Kinetic Monte Carlo (KMC) simulations by using the more easily accessible analytical solutions (AS). Before hydrolysis, the authors talk about the sequence length distribution; after hydrolysis, the resulting oligomer length distributions are dealt with. It turns out that for the targeted small oligomers, the AS approach is a fast alternative for the time-consuming KMC simulations. To account for termination to occur during long sequences being formed, a correction factor is successfully introduced. The correction is based on the average degree of polymerization. With the AS method it is then shown that applying optimal monomer addition profiles narrows down the width of the oligomer distributions, optimizes the use of the weak-bond-inserting monomers, and brings the oligomer length in the right desired range.
Originele taal-2Engels
Artikelnummer2100038
Aantal pagina's11
TijdschriftMacromolecular Theory and Simulations
Volume30
Nummer van het tijdschrift6
DOI's
StatusGepubliceerd - dec. 2021
Extern gepubliceerdJa

Financiering

Parts of this project were funded by the Agency for Science, Technology and Research (A*STAR), Singapore under Specialty Chemicals Programme (Grant No.: A1786a0030). Hugo van den Brand is acknowledged for developing the KMC code.

FinanciersFinanciernummer
Agency for Science, Technology and Research (A*STAR)A1786a0030

    Trefwoorden

    • copolymers
    • recycling

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