Monte-Carlo simulation of free-radical decay as a probe of local and collective dynamics in polymer molecules |
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| Institution: | 1. Polymer Institute of SAS, Dúbravská cesta 9, Bratislava 842 36, Slovak Republic;2. Comenius University, Faculty of Mathematics and Physics, Department of Biophysics and Chemical Physics, Bratislava 842 15, Slovak Republic;1. Hubei Collaborative Innovation Center for Advanced Organic Chemical Materials & Ministry of Education Key Laboratory for the Synthesis and Application of Organic Functional Molecules, College of Chemistry and Chemical Engineering, Hubei University, Wuhan 430062, China;2. Department of Chemistry, Korea University, Seoul 02841, Korea;3. College of Chemistry and Molecular Sciences, Wuhan University, Wuhan, Hubei 430072, China;1. Shanghai Key Laboratory of Green Chemistry and Chemical Processes, College of Chemistry and Molecular Engineering, East China Normal University, 200062 Shanghai, PR China;2. Shanghai University of Medicine and Health Sciences, 201318 Shanghai, PR China;3. State Key Laboratory of High Performance Ceramics and Superfine Microstructures, Shanghai Institute of Ceramics, Chinese Academy of Sciences, 200050 Shanghai, PR China;1. Department of Chemical Engineering, Dawood University of Engineering and Technology, Karachi 74800, Pakistan;2. Petroleum and Chemical Engineering, Faculty of Engineering, Universiti Teknologi Brunei, Bandar Seri Begawan, BE1410, Brunei Darussalam;3. Post-Graduation Program in Conservation of Cerrado Natural Resources, Goiano Federal Institute, Urutaí, GO, Brazil;4. Post-Graduation Program in Ecology, Conservation, and Biodiversity, Federal University of Uberlândia, Uberlândia, MG, Brazil;5. Post-Graduation Program in Biotechnology and Biodiversity, Federal University of Goiás, Goiânia, GO, Brazil;6. Faculty of Integrated Technologies, Universiti Brunei Darussalam, Jalan Tungku Link, Gadong, BE1410, Brunei Darussalam |
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| Abstract: | The effect of molecular mobility on the stability of free radicals in amorphous polymers was investigated by a Monte-Carlo (MC) method. Crank, crankshaft-like, kink and double kink were used as the various types of movements of submolecular structures. This work introduces the librational motions of these structures and formulates the methodology for their incorporation into the MC method. The results show that the presence of librational motion significantly influences both transfer and the decay of free radicals. |
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