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Radiation-Driven Polymerisation of Methacrylic Acid in Aqueous Solution: A Chemical Events Monte Carlo Study
Department of Physics, Kaunas University of Technology, Studentu 50, Kaunas, 51368, Lithuania.
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Theoretical Chemistry and Biology. Department of Physics, Kaunas University of Technology, Studentu 50, Kaunas, 51368, Lithuania.ORCID iD: 0000-0003-2729-0290
Department of Physics, Kaunas University of Technology, Studentu 50, Kaunas, 51368, Lithuania.
2023 (English)In: Gels, E-ISSN 2310-2861, Vol. 9, no 12, article id 947Article in journal (Refereed) Published
Abstract [en]

This study employed a coarse-grained Monte Carlo (MC) simulation to investigate the radiation-induced polymerisation of methacrylic acid (MAA) in an aqueous solution. This method provides an alternative to traditional kinetic models, enabling a detailed examination of the micro-structure and growth patterns of MAA polymers, which are often not captured in other approaches. In this work, we generated multiple clones of a simulation box, each containing a specific chemical composition. In these simulations, every coarse-grained (CG) bead represents an entire monomer. The growth function, defined by the chemical behaviour of interacting substances, was determined through repeated random sampling. This approach allowed us to simulate the complex process of radiation-induced polymerisation, enhancing our understanding of the formation of poly(methacrylic acid) hydrogels at a microscopic level; while Monte Carlo simulations have been applied in various contexts of polymerisation, this study’s specific approach to modelling the radiation-induced polymerisation of MAA in an aqueous environment, utilising the data obtained by quantum chemistry modelling, with an emphasis on micro-structural growth, has not been extensively explored in existing studies. This understanding is important for advancing the synthesis of these hydrogels, which have potential applications in diverse fields such as materials science and medicine.

Place, publisher, year, edition, pages
MDPI AG , 2023. Vol. 9, no 12, article id 947
Keywords [en]
growth pattern, hydrogels, methacrylic acid, micro-structure simulation, Monte Carlo, polymer chemistry, radiation-induced polymerisation
National Category
Polymer Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-342149DOI: 10.3390/gels9120947ISI: 001131348600001Scopus ID: 2-s2.0-85180713154OAI: oai:DiVA.org:kth-342149DiVA, id: diva2:1827600
Note

QC 20240115

Available from: 2024-01-15 Created: 2024-01-15 Last updated: 2024-02-29Bibliographically approved

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Rinkevicius, Zilvinas

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