{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,11,2]],"date-time":"2025-11-02T05:18:17Z","timestamp":1762060697539,"version":"build-2065373602"},"reference-count":85,"publisher":"MDPI AG","issue":"15","license":[{"start":{"date-parts":[[2022,8,2]],"date-time":"2022-08-02T00:00:00Z","timestamp":1659398400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100012190","name":"Ministry of Science and Higher Education of the Russian Federation","doi-asserted-by":"publisher","award":["075-15-2020-794"],"award-info":[{"award-number":["075-15-2020-794"]}],"id":[{"id":"10.13039\/501100012190","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Polymers"],"abstract":"<jats:p>Recently, a strong structural ordering of thermoplastic semi-crystalline polyimides near single-walled carbon nanotubes (SWCNTs) was found that can enhance their mechanical properties. In this study, a comparative analysis of the results of microsecond-scale all-atom computer simulations and experimental measurements of thermoplastic semi-crystalline polyimide R-BAPB synthesized on the basis of dianhydride R (1,3-bis-(3\u2032,4-dicarboxyphenoxy) benzene) and diamine BAPB (4,4\u2032-bis-(4\u2033-aminophenoxy) biphenyl) near the SWCNTs on the rheological properties of nanocomposites was performed. We observe the viscosity increase in the SWCNT-filled R-BAPB in the melt state both in computer simulations and experiments. For the first time, it is proven by computer simulation that this viscosity change is related to the structural ordering of the R-BAPB in the vicinity of SWCNT but not to the formation of interchain linkage. Additionally, strong anisotropy of the rheological properties of the R-BAPB near the SWCNT surface was detected due to the polyimide chain orientation. The increase in the viscosity of the polymer in the viscous-flow state and an increase in the values of the mechanical characteristics (Young\u2019s modulus and yield peak) of the SWCNT-R-BAPB nanocomposites in the glassy state are stronger in the directions along the ordering of polymer chains close to the carbon nanofiller surface. Thus, the new experimental data obtained on the R-BAPB-based nanocomposites filled with SWCNT, being extensively compared with simulation results, confirm the idea of the influence of macromolecular ordering near the carbon nanotube on the mechanical characteristics of the composite material.<\/jats:p>","DOI":"10.3390\/polym14153154","type":"journal-article","created":{"date-parts":[[2022,8,3]],"date-time":"2022-08-03T00:15:26Z","timestamp":1659485726000},"page":"3154","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":12,"title":["Rheological and Mechanical Properties of Thermoplastic Crystallizable Polyimide-Based Nanocomposites Filled with Carbon Nanotubes: Computer Simulations and Experiments"],"prefix":"10.3390","volume":"14","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-2448-8584","authenticated-orcid":false,"given":"Victor M.","family":"Nazarychev","sequence":"first","affiliation":[{"name":"Institute of Macromolecular Compounds, Russian Academy of Sciences (IMC RAS), Bolshoi pr. 31 (V.O.), 199004 St. Petersburg, Russia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0210-7456","authenticated-orcid":false,"given":"Gleb V.","family":"Vaganov","sequence":"additional","affiliation":[{"name":"Institute of Macromolecular Compounds, Russian Academy of Sciences (IMC RAS), Bolshoi pr. 31 (V.O.), 199004 St. Petersburg, Russia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1570-9333","authenticated-orcid":false,"given":"Sergey V.","family":"Larin","sequence":"additional","affiliation":[{"name":"Institute of Macromolecular Compounds, Russian Academy of Sciences (IMC RAS), Bolshoi pr. 31 (V.O.), 199004 St. Petersburg, Russia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4285-7734","authenticated-orcid":false,"given":"Andrey L.","family":"Didenko","sequence":"additional","affiliation":[{"name":"Institute of Macromolecular Compounds, Russian Academy of Sciences (IMC RAS), Bolshoi pr. 31 (V.O.), 199004 St. Petersburg, Russia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Vladimir Yu.","family":"Elokhovskiy","sequence":"additional","affiliation":[{"name":"Institute of Macromolecular Compounds, Russian Academy of Sciences (IMC RAS), Bolshoi pr. 31 (V.O.), 199004 St. Petersburg, Russia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Valentin M.","family":"Svetlichnyi","sequence":"additional","affiliation":[{"name":"Institute of Macromolecular Compounds, Russian Academy of Sciences (IMC RAS), Bolshoi pr. 31 (V.O.), 199004 St. Petersburg, Russia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Vladimir E.","family":"Yudin","sequence":"additional","affiliation":[{"name":"Institute of Macromolecular Compounds, Russian Academy of Sciences (IMC RAS), Bolshoi pr. 31 (V.O.), 199004 St. Petersburg, Russia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3743-4457","authenticated-orcid":false,"given":"Sergey V.","family":"Lyulin","sequence":"additional","affiliation":[{"name":"Institute of Macromolecular Compounds, Russian Academy of Sciences (IMC RAS), Bolshoi pr. 31 (V.O.), 199004 St. Petersburg, Russia"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2022,8,2]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"11365","DOI":"10.1039\/b913511a","article-title":"Static, Rheological and Mechanical Properties of Polymer Nanocomposites Studied by Computer Modeling and Simulation","volume":"11","author":"Liu","year":"2009","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"906","DOI":"10.1002\/mame.201300394","article-title":"Functional Polymer Nanocomposites with Graphene: A Review","volume":"299","author":"Mittal","year":"2014","journal-title":"Macromol. Mater. Eng."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"89","DOI":"10.1016\/j.mser.2005.04.002","article-title":"Dispersion and Alignment of Carbon Nanotubes in Polymer Matrix: A Review","volume":"49","author":"Xie","year":"2005","journal-title":"Mater. Sci. Eng. R Rep."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"380","DOI":"10.1016\/j.compscitech.2009.11.024","article-title":"Effect of Carbon Nanotubes on the Mechanical Properties and Crystallization Behavior of Poly(ether Ether Ketone)","volume":"70","author":"Rong","year":"2010","journal-title":"Compos. Sci. Technol."},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/j.dental.2014.07.009","article-title":"High-Aspect Ratio Fillers: Fiber-Reinforced Composites and Their Anisotropic Properties","volume":"31","author":"Vallittu","year":"2015","journal-title":"Dent. Mater."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"9376","DOI":"10.1021\/acs.langmuir.8b01892","article-title":"Langmuir-Blodgett Procedure to Precisely Control the Coverage of Functionalized AFM Cantilevers for SMFS Measurements: Application with Cellulose Nanocrystals","volume":"34","author":"Marcuello","year":"2018","journal-title":"Langmuir"},{"doi-asserted-by":"crossref","unstructured":"Mena-\u00e1lvarez, J., Agust\u00edn-panadero, R., and Zubizarreta-macho, A. (2020). Effect of Fiber-reinforced Composite and Elastic Post on the Fracture Resistance of Premolars with Root Canal Treatment\u2014An in Vitro Pilot Study. Appl. Sci., 10.","key":"ref_7","DOI":"10.3390\/app10217616"},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"1106","DOI":"10.1002\/pc.25442","article-title":"Influence of the Polarity of the Matrix on the Breakage Mechanisms of Lignocellulosic Fibers during Twin-screw Extrusion","volume":"41","author":"Berzin","year":"2020","journal-title":"Polym. Compos."},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"214901","DOI":"10.1063\/1.4767517","article-title":"Influence of Nanoparticle Size, Loading, and Shape on the Mechanical Properties of Polymer Nanocomposites","volume":"137","author":"Kutvonen","year":"2012","journal-title":"J. Chem. Phys."},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"591","DOI":"10.1002\/polb.23052","article-title":"Effects of Carbon Nanotubes on Polymer Physics","volume":"50","author":"Grady","year":"2012","journal-title":"J. Polym. Sci. Part B Polym. Phys."},{"doi-asserted-by":"crossref","unstructured":"Bhattacharya, M. (2016). Polymer Nanocomposites\u2014A Comparison between Carbon Nanotubes, Graphene, and Clay as Nanofillers. Materials, 9.","key":"ref_11","DOI":"10.3390\/ma9040262"},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"272","DOI":"10.1016\/j.matlet.2012.09.002","article-title":"Carbon Nanotubes Induced Nonisothermal Crystallization of Ultrahigh Molecular Weight Polyethylene with Reduced Chain Entanglements","volume":"89","author":"Xu","year":"2012","journal-title":"Mater. Lett."},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"2877","DOI":"10.1021\/ma400035j","article-title":"Structure and Morphology Control in Crystalline Polymer-Carbon Nanotube Nanocomposites","volume":"46","author":"Laird","year":"2013","journal-title":"Macromolecules"},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"1692","DOI":"10.1021\/ja056923h","article-title":"Polymer Crystallization-Driven, Periodic Patterning on Carbon Nanotubes","volume":"128","author":"Li","year":"2006","journal-title":"J. Am. Chem. Soc."},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"94902","DOI":"10.1063\/1.2768060","article-title":"Molecular Dynamics Simulation of Polyethylene on Single Wall Carbon Nanotube","volume":"127","author":"Yang","year":"2007","journal-title":"J. Chem. Phys."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"958","DOI":"10.1016\/j.apsusc.2013.12.087","article-title":"On the Interfacial Characteristics of Polyethylene\/single-Walled Carbon Nanotubes Using Molecular Dynamics Simulations","volume":"292","author":"Rouhi","year":"2014","journal-title":"Appl. Surf. Sci."},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"2415","DOI":"10.1002\/macp.201300355","article-title":"Isotactic Polypropylene\/multi-Walled Carbon Nanotube Nanocomposites: The Effect of Modification of MWCNTs on Mechanical Properties and Melt Crystallization","volume":"214","author":"Papageorgiou","year":"2013","journal-title":"Macromol. Chem. Phys."},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"4437","DOI":"10.1016\/j.polymer.2004.04.031","article-title":"Nucleation of Polyvinyl Alcohol Crystallization by Single-Walled Carbon Nanotubes","volume":"45","author":"Probst","year":"2004","journal-title":"Polymer"},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"260","DOI":"10.1016\/j.molstruc.2017.05.045","article-title":"Interfacial Interaction between Polypropylene and Nanotube: A Molecular Dynamics Simulation","volume":"1144","author":"Zhang","year":"2017","journal-title":"J. Mol. Struct."},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"3705","DOI":"10.1016\/j.polymer.2006.03.076","article-title":"Single Wall Carbon Nanotube Templated Oriented Crystallization of Poly(vinyl Alcohol)","volume":"47","author":"Minus","year":"2006","journal-title":"Polymer"},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"6479","DOI":"10.1016\/j.polymer.2013.09.027","article-title":"Role of Surface Chemical Groups on Carbon Nanotubes in Nucleation for Polymer Crystallization: Interfacial Interaction and Steric Effect","volume":"54","author":"Liang","year":"2013","journal-title":"Polymer"},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"9841","DOI":"10.1021\/jp501672t","article-title":"Molecular Dynamics Simulation of a Polyamide-66\/Carbon Nanotube Nanocomposite","volume":"118","author":"Eslami","year":"2014","journal-title":"J. Phys. Chem. C"},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"3079","DOI":"10.1016\/j.carbon.2009.07.020","article-title":"Development and Characterization of PEEK\/carbon Nanotube Composites","volume":"47","author":"Naffakh","year":"2009","journal-title":"Carbon"},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"1106","DOI":"10.1016\/j.pmatsci.2012.03.003","article-title":"High-Performance Nanocomposites Based on Polyetherketones","volume":"57","author":"Naffakh","year":"2012","journal-title":"Prog. Mater. Sci."},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"12836","DOI":"10.1039\/C9RA01212E","article-title":"Engineering the Mechanical Properties of CNT\/PEEK Nanocomposites","volume":"9","author":"Wang","year":"2019","journal-title":"RSC Adv."},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"6399","DOI":"10.1016\/j.polymer.2013.09.057","article-title":"Entropic Effects in Carbon Nanotubes-Templated Crystallization of Poly(3-Alkyl Thiophenes, P3HT, P3OT)","volume":"54","author":"Dias","year":"2013","journal-title":"Polymer"},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"1492","DOI":"10.1021\/ma302456h","article-title":"SWCNT Induced Crystallization in an Amorphous All-Aromatic Poly(ether Imide)","volume":"46","author":"Hegde","year":"2013","journal-title":"Macromolecules"},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"3746","DOI":"10.1016\/j.polymer.2014.06.017","article-title":"SWCNT Induced Crystallization in Amorphous and Semi-Crystalline Poly(etherimide)s: Morphology and Thermo-Mechanical Properties","volume":"55","author":"Hegde","year":"2014","journal-title":"Polymer"},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"7130","DOI":"10.1016\/j.polymer.2007.09.028","article-title":"Compatibilized Polyimide (R-BAPS)\/BAPS-Modified Clay Nanocomposites with Improved Dispersion and Properties","volume":"48","author":"Kurose","year":"2007","journal-title":"Polymer"},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"885","DOI":"10.1002\/marc.200500085","article-title":"The Nucleating Effect of Carbon Nanotubes on Crystallinity in R-BAPB-Type Thermoplastic Polyimide","volume":"26","author":"Yudin","year":"2005","journal-title":"Macromol. Rapid Commun."},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"2","DOI":"10.1134\/S1811238216010082","article-title":"Multiscale Computer Simulation of Polymer Nanocomposites Based on Thermoplastics","volume":"58","author":"Lyulin","year":"2016","journal-title":"Polym. Sci. Ser. C"},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"85","DOI":"10.1134\/S2079978021010040","article-title":"The Initial Stage of Thermoplastic Polyimide Crystallization: Computer Simulations and Experiments","volume":"11","author":"Nazarychev","year":"2021","journal-title":"Rev. Adv. Chem."},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"10680","DOI":"10.1021\/acsomega.9b04102","article-title":"Structure-Property Relationship of Polyetherimide Fibers Filled with Carbon Nanoparticles","volume":"5","author":"Vaganov","year":"2020","journal-title":"ACS Omega"},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"4623","DOI":"10.1021\/am300999g","article-title":"Effect of Chemical Modification of Graphene on Mechanical, Electrical, and Thermal Properties of Polyimide\/graphene Nanocomposites","volume":"4","author":"Ha","year":"2012","journal-title":"ACS Appl. Mater. Interfaces"},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"4878","DOI":"10.1021\/am400635x","article-title":"Modified Graphene\/Polyimide Nanocomposites: Reinforcing and Tribological Effects","volume":"5","author":"Huang","year":"2013","journal-title":"ACS Appl. Mater. Interfaces"},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"7050","DOI":"10.1039\/c2jm15359a","article-title":"Dramatic Enhancements in Toughness of Polyimide Nanocomposite via Long-CNT-Induced Long-Range Creep","volume":"22","author":"Jia","year":"2012","journal-title":"J. Mater. Chem."},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"268","DOI":"10.1134\/S0965545X1304007X","article-title":"Effect of Single-Walled Carbon Nanotubes and Carbon Nanofibers on the Structure and Mechanical Properties of Thermoplastic Polyimide Matrix Films","volume":"55","author":"Smirnova","year":"2013","journal-title":"Polym. Sci. Ser. A"},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"125346","DOI":"10.1088\/2053-1591\/ab5ddf","article-title":"Polyimide Nanocomposites with Reduced Graphene Oxide for Enhanced Thermal Conductivity and Tensile Strength","volume":"6","author":"Ma","year":"2020","journal-title":"Mater. Res. Express"},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"830","DOI":"10.1039\/C3RA45010D","article-title":"Molecular-Dynamics Simulation of Polyimide Matrix Pre-Crystallization near the Surface of a Single-Walled Carbon Nanotube","volume":"4","author":"Larin","year":"2014","journal-title":"RSC Adv."},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"51621","DOI":"10.1039\/C5RA07851B","article-title":"Influence of the Carbon Nanotube Surface Modification on the Microstructure of Thermoplastic Binders","volume":"5","author":"Larin","year":"2015","journal-title":"RSC Adv."},{"key":"ref_41","doi-asserted-by":"crossref","first-page":"6771","DOI":"10.1021\/acs.jpcc.5b11028","article-title":"Mechanical Properties of a Polymer at the Interface Structurally Ordered by Graphene","volume":"120","author":"Falkovich","year":"2016","journal-title":"J. Phys. Chem. C"},{"doi-asserted-by":"crossref","unstructured":"Nazarychev, V., Larin, S., Lyulin, A., Dingemans, T., Kenny, J., and Lyulin, S. (2017). Atomistic Molecular Dynamics Simulations of the Initial Crystallization Stage in an SWCNT-Polyetherimide Nanocomposite. Polymers, 9.","key":"ref_42","DOI":"10.3390\/polym9100548"},{"doi-asserted-by":"crossref","unstructured":"Larin, S., Nazarychev, V., Dobrovskiy, A., Lyulin, A., and Lyulin, S. (2018). Structural Ordering in SWCNT-Polyimide Nanocomposites and Its Influence on Their Mechanical Properties. Polymers, 10.","key":"ref_43","DOI":"10.3390\/polym10111245"},{"key":"ref_44","doi-asserted-by":"crossref","first-page":"5619","DOI":"10.1016\/S0032-3861(96)00426-0","article-title":"Enhancement of the Crystallinity of a Thermoplastic Polyimide","volume":"37","author":"Koning","year":"1996","journal-title":"Polymer"},{"key":"ref_45","doi-asserted-by":"crossref","first-page":"587","DOI":"10.1002\/pen.760331003","article-title":"Development of Crystallinity in NEW-TPI Polyimide","volume":"33","author":"Friler","year":"1993","journal-title":"Polym. Eng. Sci."},{"key":"ref_46","doi-asserted-by":"crossref","first-page":"1012","DOI":"10.1021\/ma9604597","article-title":"Semicrystalline Polyimides Based on Controlled Molecular Weight Phthalimide End-Capped 1,3-Bis(4-Aminophenoxy)benzene and 3,3\u2018,4,4\u2018-Biphenyltetracarboxylic Dianhydride: Synthesis, Crystallization, Melting, and Thermal Stability","volume":"30","author":"Srinivas","year":"1997","journal-title":"Macromolecules"},{"key":"ref_47","doi-asserted-by":"crossref","first-page":"16","DOI":"10.1134\/S1811238216010124","article-title":"Carbon Plastics Based on Thermoplastic Polyimide Binders Modified with Nanoparticles","volume":"58","author":"Yudin","year":"2016","journal-title":"Polym. Sci. Ser. C"},{"key":"ref_48","doi-asserted-by":"crossref","first-page":"2895","DOI":"10.1557\/jmr.2019.161","article-title":"Development of New Polyimide Powder for Selective Laser Sintering","volume":"34","author":"Vaganov","year":"2019","journal-title":"J. Mater. Res."},{"key":"ref_49","doi-asserted-by":"crossref","first-page":"72","DOI":"10.1134\/S1070427220010085","article-title":"Preparation and Properties of a Thermoplastic Partially Crystalline Polyimide in the Oriented State","volume":"93","author":"Vaganov","year":"2020","journal-title":"Russ. J. Appl. Chem."},{"key":"ref_50","doi-asserted-by":"crossref","first-page":"3551","DOI":"10.1016\/j.carbon.2010.05.053","article-title":"Increasing the Electrical Conductivity of Carbon Nanotube\/polymer Composites by Using Weak Nanotube-polymer Interactions","volume":"48","author":"Zeng","year":"2010","journal-title":"Carbon"},{"key":"ref_51","doi-asserted-by":"crossref","first-page":"623","DOI":"10.1016\/j.progpolymsci.2007.01.007","article-title":"Isomeric Polyimides","volume":"32","author":"Ding","year":"2007","journal-title":"Prog. Polym. Sci."},{"unstructured":"Criss, J.M., and Mintz, E.A. (2009, January 18\u201321). Polyimide Composites Based on Asymmetric Dianhydrides (a-ODPA vs. a-BPDA). Proceedings of the 54th International SAMPE Symposium, Baltimore, MD, USA.","key":"ref_52"},{"key":"ref_53","doi-asserted-by":"crossref","first-page":"250","DOI":"10.1016\/j.polymer.2008.10.052","article-title":"Ultrasound Assisted Twin Screw Extrusion of Polymer-nanocomposites Containing Carbon Nanotubes","volume":"50","author":"Isayev","year":"2009","journal-title":"Polymer"},{"key":"ref_54","doi-asserted-by":"crossref","first-page":"1882","DOI":"10.1002\/polb.21176","article-title":"The Effect of Nanoparticle Shape on Polymer-Nanocomposite Rheology and Tensile Strength","volume":"45","author":"Knauert","year":"2007","journal-title":"J. Polym. Sci. Part B Polym. Phys."},{"doi-asserted-by":"crossref","unstructured":"Zhang, H., Wang, W., Chen, G., Zhang, A., and Fang, X. (2017). Melt-Processable Semicrystalline Polyimides Based on 1,4-Bis(3,4-Dicarboxyphenoxy)benzene Dianhydride (HQDPA): Synthesis, Crystallization, and Melting Behavior. Polymers, 9.","key":"ref_55","DOI":"10.3390\/polym9090420"},{"key":"ref_56","doi-asserted-by":"crossref","first-page":"8121","DOI":"10.1016\/S0032-3861(00)00125-7","article-title":"Thermal Stability, Crystallization Kinetics and Morphology of a New Semicrystalline Polyimide Based on 1,3-bis(4-Aminophenoxy) Benzene and 3,3\u2032,4,4\u2032-Biphenyltetracarboxylic Dianhydride","volume":"41","author":"Ratta","year":"2000","journal-title":"Polymer"},{"key":"ref_57","doi-asserted-by":"crossref","first-page":"8424","DOI":"10.1021\/nn3032744","article-title":"Measuring Single-Walled Carbon Nanotube Length Distributions from Diffusional Trajectories","volume":"6","author":"Streit","year":"2012","journal-title":"ACS Nano"},{"key":"ref_58","doi-asserted-by":"crossref","first-page":"1949","DOI":"10.1021\/nl048845m","article-title":"Structural Ordering in Nanotube Polymer Composites","volume":"4","author":"Wei","year":"2004","journal-title":"Nano Lett."},{"key":"ref_59","doi-asserted-by":"crossref","first-page":"392","DOI":"10.1080\/08927022.2013.812210","article-title":"Effect of Chirality, Length and Diameter of Carbon Nanotubes on the Adsorption of 20 Amino Acids: A Molecular Dynamics Simulation Study","volume":"40","author":"Ghayeb","year":"2014","journal-title":"Mol. Simul."},{"key":"ref_60","doi-asserted-by":"crossref","first-page":"180","DOI":"10.1016\/S0927-0256(01)00187-2","article-title":"Mechanical Properties of Carbon Nanotube by Molecular Dynamics Simulation","volume":"22","author":"Yao","year":"2001","journal-title":"Comput. Mater. Sci."},{"key":"ref_61","first-page":"145","article-title":"Simulation Analysis on Mechanical Property Characterization of Carbon Nanotubes Reinforced Epoxy Composites","volume":"125","author":"Li","year":"2020","journal-title":"C. Comput. Model. Eng. Sci."},{"key":"ref_62","doi-asserted-by":"crossref","first-page":"6700","DOI":"10.1021\/acs.macromol.6b00602","article-title":"Correlation between the High-Temperature Local Mobility of Heterocyclic Polyimides and Their Mechanical Properties","volume":"49","author":"Nazarychev","year":"2016","journal-title":"Macromolecules"},{"key":"ref_63","doi-asserted-by":"crossref","first-page":"1701","DOI":"10.1002\/jcc.20291","article-title":"GROMACS: Fast, Flexible, and Free","volume":"26","author":"Lindahl","year":"2005","journal-title":"J. Comput. Chem."},{"key":"ref_64","doi-asserted-by":"crossref","first-page":"435","DOI":"10.1021\/ct700301q","article-title":"GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation","volume":"4","author":"Hess","year":"2008","journal-title":"J. Chem. Theory Comput."},{"key":"ref_65","doi-asserted-by":"crossref","first-page":"1656","DOI":"10.1002\/jcc.20090","article-title":"A Biomolecular Force Field Based on the Free Enthalpy of Hydration and Solvation: The GROMOS Force-Field Parameter Sets 53A5 and 53A6","volume":"25","author":"Oostenbrink","year":"2004","journal-title":"J. Comput. Chem."},{"key":"ref_66","doi-asserted-by":"crossref","first-page":"1224","DOI":"10.1039\/c3sm52521j","article-title":"Thermal Properties of Bulk Polyimides: Insights from Computer Modeling versus Experiment","volume":"10","author":"Lyulin","year":"2014","journal-title":"Soft Matter"},{"key":"ref_67","doi-asserted-by":"crossref","first-page":"673","DOI":"10.1038\/nmat1216","article-title":"Ultralong Single-Wall Carbon Nanotubes","volume":"3","author":"Zheng","year":"2004","journal-title":"Nat. Mater."},{"key":"ref_68","doi-asserted-by":"crossref","first-page":"116","DOI":"10.1021\/ct700200b","article-title":"P-LINCS: A Parallel Linear Constraint Solver for Molecular Simulation","volume":"4","author":"Hess","year":"2008","journal-title":"J. Chem. Theory Comput."},{"key":"ref_69","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","article-title":"VMD: Visual Molecular Dynamics","volume":"14","author":"Humphrey","year":"1996","journal-title":"J. Mol. Graph."},{"key":"ref_70","doi-asserted-by":"crossref","first-page":"912","DOI":"10.1002\/polb.23715","article-title":"Parameterization of Electrostatic Interactions for Molecular Dynamics Simulations of Heterocyclic Polymers","volume":"53","author":"Nazarychev","year":"2015","journal-title":"J. Polym. Sci. Part B Polym. Phys."},{"key":"ref_71","doi-asserted-by":"crossref","first-page":"631","DOI":"10.1134\/S0965545X12070048","article-title":"Effect of the SO2 Group in the Diamine Fragment of Polyimides on Their Structural, Thermophysical, and Mechanical Properties","volume":"54","author":"Lyulin","year":"2012","journal-title":"Polym. Sci. Ser. A"},{"doi-asserted-by":"crossref","unstructured":"Nazarychev, V.M., Lyulin, A.V., Larin, S.V., Gurtovenko, A.A., Kenny, J.M., and Lyulin, S.V. (2016). Molecular Dynamics Simulations of Uniaxial Deformation of Thermoplastic Polyimides. Soft Matter, 12.","key":"ref_72","DOI":"10.1039\/C6SM00230G"},{"key":"ref_73","doi-asserted-by":"crossref","first-page":"8574","DOI":"10.1021\/ma034406i","article-title":"Molecular-Weight and Cooling-Rate Dependence of Simulated T G for Amorphous Polystyrene","volume":"36","author":"Lyulin","year":"2003","journal-title":"Macromolecules"},{"key":"ref_74","doi-asserted-by":"crossref","first-page":"1117","DOI":"10.1088\/0034-4885\/67\/7\/R03","article-title":"Structure and Dynamics of Amorphous Polymers: Computer Simulations Compared to Experiment and Theory","volume":"67","author":"Paul","year":"2004","journal-title":"Reports Prog. Phys."},{"doi-asserted-by":"crossref","unstructured":"Kremer, F., and Loidl, A. (2018). Linear Viscoelasticity of Polymers and Polymer Nanocomposites: Molecular-Dynamics Large Amplitude Oscillatory Shear and Probe Rheology Simulations. The Scaling of Relaxation Processes, Springer International Publishing AG.","key":"ref_75","DOI":"10.1007\/978-3-319-72706-6"},{"key":"ref_76","doi-asserted-by":"crossref","first-page":"21","DOI":"10.1122\/1.4902000","article-title":"LAOS: The Strain Softening\/strain Hardening Paradox","volume":"59","author":"Habibi","year":"2015","journal-title":"J. Rheol."},{"key":"ref_77","doi-asserted-by":"crossref","first-page":"1427","DOI":"10.1122\/1.2970095","article-title":"New Measures for Characterizing Nonlinear Viscoelasticity in Large Amplitude Oscillatory Shear","volume":"52","author":"Ewoldt","year":"2007","journal-title":"J. Rheol."},{"doi-asserted-by":"crossref","unstructured":"Ward, I.M., and Sweeney, J. (2012). Mechanical Properties of Solid Polymers, John Wiley & Sons, Ltd.","key":"ref_78","DOI":"10.1002\/9781119967125"},{"key":"ref_79","doi-asserted-by":"crossref","first-page":"214904","DOI":"10.1063\/1.4835015","article-title":"Crystallization mechanism in melts of short n-alkane chains","volume":"139","author":"Anwar","year":"2013","journal-title":"J. Chem. Phys."},{"key":"ref_80","doi-asserted-by":"crossref","first-page":"124910","DOI":"10.1063\/1.4896568","article-title":"Crystal nucleation mechanism in melts of short polymer chains under quiescent conditions and under shear flow","volume":"141","author":"Anwar","year":"2014","journal-title":"J. Chem. Phys."},{"key":"ref_81","doi-asserted-by":"crossref","first-page":"307","DOI":"10.1016\/j.polymer.2015.08.041","article-title":"Crystallization of polyethylene: A molecular dynamics simulation study of the nucleation and growth mechanisms","volume":"76","author":"Anwar","year":"2015","journal-title":"Polymer"},{"key":"ref_82","doi-asserted-by":"crossref","first-page":"2691","DOI":"10.1016\/j.carbon.2012.02.010","article-title":"Monitoring the Functionalization of Single-Walled Carbon Nanotubes with Chitosan and Folic Acid by Two-Dimensional Diffusion-Ordered NMR Spectroscopy","volume":"50","author":"Castillo","year":"2012","journal-title":"Carbon"},{"key":"ref_83","doi-asserted-by":"crossref","first-page":"907","DOI":"10.1016\/j.progpolymsci.2012.02.005","article-title":"Advanced Polyimide Materials: Syntheses, Physical Properties and Applications","volume":"37","author":"Liaw","year":"2012","journal-title":"Prog. Polym. Sci."},{"key":"ref_84","doi-asserted-by":"crossref","first-page":"4669","DOI":"10.1023\/A:1020621020862","article-title":"The Fracture Toughness of Bast Fibre Reinforced Polyester Composites: Part 1 Evaluation and Analysis","volume":"37","author":"Hughes","year":"2002","journal-title":"J. Mater. Sci."},{"key":"ref_85","doi-asserted-by":"crossref","first-page":"1064","DOI":"10.1016\/j.ijbiomac.2019.10.074","article-title":"Atomic Force Microscopy Reveals How Relative Humidity Impacts the Young\u2019s Modulus of Lignocellulosic Polymers and Their Adhesion with Cellulose Nanocrystals at the Nanoscale","volume":"147","author":"Marcuello","year":"2020","journal-title":"Int. J. Biol. Macromol."}],"container-title":["Polymers"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/2073-4360\/14\/15\/3154\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,11]],"date-time":"2025-10-11T00:01:25Z","timestamp":1760140885000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/2073-4360\/14\/15\/3154"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,8,2]]},"references-count":85,"journal-issue":{"issue":"15","published-online":{"date-parts":[[2022,8]]}},"alternative-id":["polym14153154"],"URL":"https:\/\/doi.org\/10.3390\/polym14153154","relation":{},"ISSN":["2073-4360"],"issn-type":[{"type":"electronic","value":"2073-4360"}],"subject":[],"published":{"date-parts":[[2022,8,2]]}}}