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Molecular Dynamics Simulation of Uni and Bi-Modal Semicrystalline Polymers : Nucleation, Chain Topology and Microstructure Zengqiang Zhai

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Molecular Dynamics Simulation of Uni and Bi-Modal Semicrystalline Polymers : Nucleation, Chain Topology and Microstructure Zengqiang Zhai Molecular dynamics simulation of uni and bi-modal semicrystalline polymers : Nucleation, chain topology and microstructure Zengqiang Zhai To cite this version: Zengqiang Zhai. Molecular dynamics simulation of uni and bi-modal semicrystalline polymers : Nu- cleation, chain topology and microstructure. Materials. Université de Lyon, 2019. English. NNT : 2019LYSEI069. tel-03010311 HAL Id: tel-03010311 https://tel.archives-ouvertes.fr/tel-03010311 Submitted on 17 Nov 2020 HAL is a multi-disciplinary open access L’archive ouverte pluridisciplinaire HAL, est archive for the deposit and dissemination of sci- destinée au dépôt et à la diffusion de documents entific research documents, whether they are pub- scientifiques de niveau recherche, publiés ou non, lished or not. The documents may come from émanant des établissements d’enseignement et de teaching and research institutions in France or recherche français ou étrangers, des laboratoires abroad, or from public or private research centers. publics ou privés. N°d’ordre NNT: 2019LYSEI069 THESE de DOCTORAT DE L’UNIVERSITE DE LYON opérée au sein de L'Institut National des Sciences Appliquées de Lyon Ecole Doctorale N° EDA 034 Matériaux de Lyon Spécialité de doctorat: Matériaux Soutenue publiquement le 30/09/2019, par : Zengqiang ZHAI Molecular dynamics simulation of uni and bi-modal semicrystalline polymers: nucleation, chain topology and microstructure Devant le jury composé de : BARRAT, Jean-Louis Professeur Université Grenoble Alpes Rapporteur BASCHNAGEL, Jörg Professeur Université de Strasbourg Rapporteur Technische Universität SOMMER, Jens-Uwe Professeur Examinateur Dresden Directrice de CASTAGNET, Sylvie Institut Pprime (CNRS) Examinatrice Recherche Directeur de LAME, Olivier Professeur INSA-LYON thèse Maître de FUSCO, Claudio INSA-LYON Encadrant conférences PEREZ, Michel Professeur INSA-LYON Invité Maître de MORTHOMAS, Julien INSA-LYON Invité conférences Cette thèse est accessible à l'adresse : http://theses.insa-lyon.fr/publication/2019LYSEI069/these.pdf © [Z. Zhai], [2019], INSA de Lyon, tous droits réservés Cette thèse est accessible à l'adresse : http://theses.insa-lyon.fr/publication/2019LYSEI069/these.pdf © [Z. Zhai], [2019], INSA de Lyon, tous droits réservés Département FEDORA – INSA Lyon - Ecoles Doctorales – Quinquennal 2016-2020 SIGLE ECOLE DOCTORALE NOM ET COORDONNEES DU RESPONSABLE CHIMIE CHIMIE DE LYON M. Stéphane DANIELE http://www.edchimie-lyon.fr Institut de recherches sur la catalyse et l’environnement de Lyon Sec. : Renée EL MELHEM IRCELYON-UMR 5256 Bât. Blaise PASCAL, 3e étage Équipe CDFA [email protected] 2 Avenue Albert EINSTEIN INSA : R. GOURDON 69 626 Villeurbanne CEDEX [email protected] E.E.A. ÉLECTRONIQUE, M. Gérard SCORLETTI ÉLECTROTECHNIQUE, École Centrale de Lyon AUTOMATIQUE 36 Avenue Guy DE COLLONGUE http://edeea.ec-lyon.fr 69 134 Écully Sec. : M.C. HAVGOUDOUKIAN Tél : 04.72.18.60.97 Fax 04.78.43.37.17 [email protected] [email protected] E2M2 ÉVOLUTION, ÉCOSYSTÈME, M. Philippe NORMAND MICROBIOLOGIE, MODÉLISATION UMR 5557 Lab. d’Ecologie Microbienne http://e2m2.universite-lyon.fr Université Claude Bernard Lyon 1 Sec. : Sylvie ROBERJOT Bâtiment Mendel Bât. Atrium, UCB Lyon 1 43, boulevard du 11 Novembre 1918 Tél : 04.72.44.83.62 69 622 Villeurbanne CEDEX INSA : H. CHARLES [email protected] [email protected] EDISS INTERDISCIPLINAIRE Mme Emmanuelle CANET-SOULAS SCIENCES-SANTÉ INSERM U1060, CarMeN lab, Univ. Lyon 1 http://www.ediss-lyon.fr Bâtiment IMBL Sec. : Sylvie ROBERJOT 11 Avenue Jean CAPELLE INSA de Lyon Bât. Atrium, UCB Lyon 1 69 621 Villeurbanne Tél : 04.72.44.83.62 Tél : 04.72.68.49.09 Fax : 04.72.68.49.16 INSA : M. LAGARDE [email protected] [email protected] INFOMATHS INFORMATIQUE ET M. Luca ZAMBONI MATHÉMATIQUES Bât. Braconnier http://edinfomaths.universite-lyon.fr 43 Boulevard du 11 novembre 1918 Sec. : Renée EL MELHEM 69 622 Villeurbanne CEDEX Bât. Blaise PASCAL, 3e étage Tél : 04.26.23.45.52 Tél : 04.72.43.80.46 [email protected] [email protected] Matériaux MATÉRIAUX DE LYON M. Jean-Yves BUFFIÈRE http://ed34.universite-lyon.fr INSA de Lyon Sec. : Stéphanie CAUVIN MATEIS - Bât. Saint-Exupéry Tél : 04.72.43.71.70 7 Avenue Jean CAPELLE Bât. Direction 69 621 Villeurbanne CEDEX [email protected] Tél : 04.72.43.71.70 Fax : 04.72.43.85.28 [email protected] MEGA MÉCANIQUE, ÉNERGÉTIQUE, M. Jocelyn BONJOUR GÉNIE CIVIL, ACOUSTIQUE INSA de Lyon http://edmega.universite-lyon.fr Laboratoire CETHIL Sec. : Stéphanie CAUVIN Bâtiment Sadi-Carnot Tél : 04.72.43.71.70 9, rue de la Physique Bât. Direction 69 621 Villeurbanne CEDEX [email protected] [email protected] ScSo ScSo* M. Christian MONTES http://ed483.univ-lyon2.fr Université Lyon 2 Sec. : Véronique GUICHARD 86 Rue Pasteur INSA : J.Y. TOUSSAINT 69 365 Lyon CEDEX 07 Tél : 04.78.69.72.76 [email protected] [email protected] *ScSo : Histoire, Géographie, Aménagement, Urbanisme, Archéologie, Science politique, Sociologie, Anthropologie Cette thèse est accessible à l'adresse : http://theses.insa-lyon.fr/publication/2019LYSEI069/these.pdf © [Z. Zhai], [2019], INSA de Lyon, tous droits réservés Cette thèse est accessible à l'adresse : http://theses.insa-lyon.fr/publication/2019LYSEI069/these.pdf © [Z. Zhai], [2019], INSA de Lyon, tous droits réservés Acknowledgement I would like first to thank my supervisors: Olivier Lame, Michel Perez, Julien Morthomas and Claudio Fusco for their support and help throughout this thesis. Thanks for their patience and advice. I learned a lot, and improved a lot. Many thanks to the rapporteurs and jury members for reading this manuscript in a very short time, and for participating in the defense. Many thanks also to all my colleagues from the Matéis laboratory. Thank you for your company. Thank you for the outings and the good atmosphere. During the four years, the thesis had its ups and downs, but the atmosphere was always at the top. Many thanks to my friends who hang out with me and made lift in Lyon colorful and full of joy. Many thanks to Chinese Scholarship Council (CSC) for providing a grant for my studies in France. Finally, I would like to thank my parents, my sister, and my wife for the eternal spiritual support. © 2019 – Zengqiang ZHAI – MATEIS laboratory i Cette thèse est accessible à l'adresse : http://theses.insa-lyon.fr/publication/2019LYSEI069/these.pdf © [Z. Zhai], [2019], INSA de Lyon, tous droits réservés Cette thèse est accessible à l'adresse : http://theses.insa-lyon.fr/publication/2019LYSEI069/these.pdf © [Z. Zhai], [2019], INSA de Lyon, tous droits réservés Table of contents Abstract ................................................................................................................................. 1 Résumé étendu ...................................................................................................................... 5 1 Literature review ........................................................................................................... 9 1.1 Semicrystalline polymers ........................................................................................ 9 1.1.1 Morphology of semicrystalline polymers .................................................. 11 1.1.2 Chain topology and mechanical properties ................................................ 13 1.2 Polymer crystallization .......................................................................................... 17 1.2.1 Crystal nucleation, classical nucleation theory ......................................... 17 1.2.2 Crystal growth ........................................................................................... 20 1.3 Bimodal molecular weight distribution polymer .................................................. 23 1.4 Numerical simulations ........................................................................................... 24 1.5 The objective and organization of this work ......................................................... 26 2 Methodology ................................................................................................................ 31 2.1 Interaction potentials ............................................................................................. 31 2.2 Simulation procedure ............................................................................................ 33 2.2.1 Preparation of the polymer melts .............................................................. 33 2.2.2 Isothermal crystallization treatment .......................................................... 34 2.3 Crystallites detection - Hierarchical clustering method ........................................ 35 2.4 Molecular topology detection ................................................................................ 36 3 Crystallization and molecular topology of semicrystalline polymers ..................... 39 3.1 Introduction ........................................................................................................... 40 3.2 Modeling systems and MFPT method .................................................................. 42 3.2.1 Modeling systems ....................................................................................... 43 3.2.2 Mean First Passage Time method .............................................................. 45 3.3 Results & Discussion ...........................................................................................
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