{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,30]],"date-time":"2026-07-30T10:14:31Z","timestamp":1785406471935,"version":"3.56.0"},"reference-count":84,"publisher":"MDPI AG","issue":"13","license":[{"start":{"date-parts":[[2026,6,30]],"date-time":"2026-06-30T00:00:00Z","timestamp":1782777600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100006769","name":"Russian Science Foundation","doi-asserted-by":"publisher","award":["24-73-10216"],"award-info":[{"award-number":["24-73-10216"]}],"id":[{"id":"10.13039\/501100006769","id-type":"DOI","asserted-by":"publisher"}]},{"award":["24-73-10216"],"award-info":[{"award-number":["24-73-10216"]}],"id":[{"id":"https:\/\/ror.org\/03y2gwe85","id-type":"ROR","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Polymers"],"abstract":"<jats:p>The impact of force field models on the thermal and mechanical characteristics of polyimides was comprehensively examined for the first time. Polyimides (PI) are heterocyclic polymers with outstanding thermal and chemical stabilities and excellent dielectric properties. In this study, we used all-atom molecular dynamics (MD) simulations to examine how the flexibility of the dianhydride fragment affects the thermal and mechanical properties of three polyimides: PMDA-ODA, ODPA-ODA, and R-ODA. The considered polyimides have different dianhydride fragments based on pyromellitic acid (PMDA), tetracarboxylic acid diphenyl oxide (ODPA) and 1,3-bis(3\u2032,4-dicarboxyphenoxy)benzene acid (R), with a constant diamine: 4,4\u2032-oxydianiline (ODA). Models were built using five classical force fields (OPLS-AA, Amber\/GAFF, Gromos, Charmm\/CGenFF, and UFF). For each polyimide, eight models were generated using different force fields and charge schemes: (i) OPLS-AA with 1.14*CM1A charges, (ii) OPLS-AA with HF\/6-31G* (RESP) charges, (iii) GAFF with AM1-BCC charges, (iv) GAFF with HF\/6-31G* (RESP) charges, (v) CGenFF (version 4.6) with native charges, (vi) CGenFF (version 5.0) with native charges, (vii) Gromos54a7 with native charges, and (viii) UFF with QEq charges. The difference in the chemical structures of the polyimide repeating unit leads to differences in the thermodynamic and kinetic flexibilities that affect the thermal and mechanical properties. Simulations of glass transition temperatures (Tg) for three polyimides PMDA-ODA, ODPA-ODA, and R-ODA mostly replicate the experimental order Tg(PMDA-ODA) &gt; Tg(ODPA-ODA) &gt; Tg(R-ODA), except for the CGenFF (version 4.6) force field. The experimental density ratio \u03c1(PMDA-ODA) &gt; \u03c1(ODPA-ODA) &gt; \u03c1(R-ODA) is most accurately replicated by OPLS-AA (RESP) and CGenFF (version 5.0) polyimide models. The coefficients of thermal expansion (CTE) correspond with the experimental trend, exhibiting an increase in the following order: PMDA-ODA &lt; ODPA-ODA &lt; R-ODA. Gromos54a7 precisely delineates both the ratio and absolute values CTE for all polymers. OPLS-AA (RESP), OPLS-AA (CM1A), CGenFF (version 4.6), and UFF (QEq) models replicate PMDA-ODA\u2019s CTE, while GAFF (RESP) and GAFF (AM1-BCC) models replicate ODPA-ODA and R-ODA CTE values. The ratio between the simulated values of Young\u2019s modulus, yield strength, and strain-hardening modulus followed the sequence PMDA-ODA &gt; ODPA-ODA &gt; R-ODA for the OPLS-AA (RESP) and CGenFF (version 5.0) models.<\/jats:p>","DOI":"10.3390\/polym18131624","type":"journal-article","created":{"date-parts":[[2026,6,30]],"date-time":"2026-06-30T10:01:17Z","timestamp":1782813677000},"page":"1624","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Investigation of the Influence of Thermodynamic and Kinetic Flexibility of Polymer Chains in Thermoplastic Polyimides on Their Thermal and Mechanical Properties: Experiment and All-Atom Computer Simulations"],"prefix":"10.3390","volume":"18","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-2448-8584","authenticated-orcid":false,"given":"Victor M.","family":"Nazarychev","sequence":"first","affiliation":[{"name":"Branch of Petersburg Nuclear Physics Institute Named by B.P. Konstantinov of the National Research Centre \u00abKurchatov Institute\u00bb\u2014Institute of Macromolecular Compounds, St. Petersburg 199004, Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Natalia V.","family":"Lukasheva","sequence":"additional","affiliation":[{"name":"Branch of Petersburg Nuclear Physics Institute Named by B.P. Konstantinov of the National Research Centre \u00abKurchatov Institute\u00bb\u2014Institute of Macromolecular Compounds, St. Petersburg 199004, Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4285-7734","authenticated-orcid":false,"given":"Andrei L.","family":"Didenko","sequence":"additional","affiliation":[{"name":"Branch of Petersburg Nuclear Physics Institute Named by B.P. Konstantinov of the National Research Centre \u00abKurchatov Institute\u00bb\u2014Institute of Macromolecular Compounds, St. Petersburg 199004, Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4753-976X","authenticated-orcid":false,"given":"Vera E.","family":"Sitnikova","sequence":"additional","affiliation":[{"name":"The Center for Chemical Engineering, ITMO University, Saint Petersburg 197101, Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ivan V.","family":"Abalov","sequence":"additional","affiliation":[{"name":"Branch of Petersburg Nuclear Physics Institute Named by B.P. Konstantinov of the National Research Centre \u00abKurchatov Institute\u00bb\u2014Institute of Macromolecular Compounds, St. Petersburg 199004, Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7392-4659","authenticated-orcid":false,"given":"Vladislav V.","family":"Kudryavtsev","sequence":"additional","affiliation":[{"name":"Branch of Petersburg Nuclear Physics Institute Named by B.P. Konstantinov of the National Research Centre \u00abKurchatov Institute\u00bb\u2014Institute of Macromolecular Compounds, St. Petersburg 199004, Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,6,30]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"561","DOI":"10.1016\/0079-6700(91)90010-I","article-title":"Polyimides","volume":"16","author":"Sroog","year":"1991","journal-title":"Prog. Polym. Sci."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"159","DOI":"10.1002\/pol.1988.140260307","article-title":"Polyimides\u2013thermally stable polymers, by M. I. Bessonov, M.M. Koton, V.V. Kudryavtsev, and L. A. Laius, Consultants Bureau, New York, 1987, 318 pp. Price: $75.00","volume":"26","author":"Irwin","year":"1988","journal-title":"J. Polym. Sci. Polym. Lett. Ed."},{"key":"ref_3","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_4","unstructured":"(2026, May 08). Kapton\u00ae Polyimide Films. Available online: https:\/\/www.dupont.com\/electronics-industrial\/kapton-polyimide-film.html#headingacc0."},{"key":"ref_5","unstructured":"McClure, D.J. (2009, January 17\u201322). Polyimide film as a vacuum coating substrate. Proceedings of the Association of Industrial Metallizers, Coaters and Laminators Fall Technical Conference and 23rd International Vacuum Web Coating Conference, Amelia Island, FL, USA."},{"key":"ref_6","doi-asserted-by":"crossref","unstructured":"Zhang, Q.-Y., Mao, H., Wen, M., Chen, B., Li, Q., Zhang, Y., and Zhao, Z. (2025). Advances in Polyimide Membranes for Gas Separation: Synthesis, Modification, and Application. Molecules, 30.","DOI":"10.3390\/molecules30173507"},{"key":"ref_7","doi-asserted-by":"crossref","unstructured":"Chen, X., Fu, X., Chen, Z., Zhai, Z., Miu, H., and Tao, P. (2025). Multifunctional Polyimide for Packaging and Thermal Management of Electronics: Design, Synthesis, Molecular Structure, and Composite Engineering. Nanomaterials, 15.","DOI":"10.3390\/nano15151148"},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"10870","DOI":"10.1021\/acs.macromol.1c01768","article-title":"One-Step, Room Temperature Synthesis of Well-Defined, Organo-Soluble Multifunctional Aromatic Polyimides","volume":"54","author":"Habboub","year":"2021","journal-title":"Macromolecules"},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"640","DOI":"10.1002\/polb.23460","article-title":"Influence of the electrostatic interactions on thermophysical properties of polyimides: Molecular-dynamics simulations","volume":"52","author":"Falkovich","year":"2014","journal-title":"J. Polym. Sci. Part B Polym. Phys."},{"key":"ref_10","doi-asserted-by":"crossref","unstructured":"Zha, J. (2025). Functional Polyimide Dielectrics, John Wiley and Sons.","DOI":"10.1002\/9783527849031"},{"key":"ref_11","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_12","doi-asserted-by":"crossref","first-page":"359","DOI":"10.1039\/D2PY01144A","article-title":"Highly soluble fluorinated polyimides with promising gas transport performance and optical transparency","volume":"14","author":"Lai","year":"2023","journal-title":"Polym. Chem."},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"4228","DOI":"10.1021\/acs.macromol.5b00697","article-title":"Mechanical and Structural Characterization of Semicrystalline Polyethylene under Tensile Deformation by Molecular Dynamics Simulations","volume":"48","author":"Yeh","year":"2015","journal-title":"Macromolecules"},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"217802","DOI":"10.1103\/PhysRevLett.118.217802","article-title":"Role of the Intercrystalline Tie Chains Network in the Mechanical Response of Semicrystalline Polymers","volume":"118","author":"Lame","year":"2017","journal-title":"Phys. Rev. Lett."},{"key":"ref_15","doi-asserted-by":"crossref","unstructured":"Nazarychev, V.M., Pavlov, A.A., Kamalov, A.M., Borisova, M.E., Didenko, A.L., Ivan\u2019kova, E.M., Kraft, V.E., Vaganov, G.V., Nikolaeva, A.L., and Ivanova, A.S. (2025). The Effect of Synthesis Conditions and Chemical Structure of Thermoplastic Polyimides on Their Thermomechanical Properties and Short-Term Electrical Strength. Polymers, 17.","DOI":"10.3390\/polym17101385"},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"1212","DOI":"10.1021\/cm3003172","article-title":"High-Performance Functional Polyimides Containing Rigid Nonplanar Conjugated Triphenylethylene Moieties","volume":"24","author":"Liu","year":"2012","journal-title":"Chem. Mater."},{"key":"ref_17","doi-asserted-by":"crossref","unstructured":"Choi, J.Y., Jin, S.W., Kim, D.M., Song, I.H., Nam, K.N., Park, H.J., and Chung, C.M. (2019). Enhancement of the mechanical properties of polyimide film by microwave irradiation. Polymers, 11.","DOI":"10.3390\/polym11030477"},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"6357","DOI":"10.1021\/ma4011632","article-title":"Microsecond Atomic-Scale Molecular Dynamics Simulations of Polyimides","volume":"46","author":"Lyulin","year":"2013","journal-title":"Macromolecules"},{"key":"ref_19","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_20","doi-asserted-by":"crossref","first-page":"2448","DOI":"10.1002\/polb.24236","article-title":"Molecular dynamics simulation of poly(3-hexylthiophene) helical structure In Vacuo and in amorphous polymer surrounding","volume":"54","author":"Borzdun","year":"2016","journal-title":"J. Polym. Sci. Part B Polym. Phys."},{"key":"ref_21","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_22","doi-asserted-by":"crossref","unstructured":"Nazarychev, V.M., and Lyulin, S.V. (2023). The Effect of Mechanical Elongation on the Thermal Conductivity of Amorphous and Semicrystalline Thermoplastic Polyimides: Atomistic Simulations. Polymers, 15.","DOI":"10.3390\/polym15132926"},{"key":"ref_23","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_24","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_25","doi-asserted-by":"crossref","unstructured":"Odegard, G., Clancy, T., and Gates, T. (2005). Prediction of Mechanical Properties of Polymers with Various Force Fields. 46th AIAA\/ASME\/ASCE\/AHS\/ASC Structures, Structural Dynamics and Materials Conference, American Institute of Aeronautics and Astronautics.","DOI":"10.2514\/6.2005-1850"},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"558","DOI":"10.1134\/S0965545X14040063","article-title":"Computer simulation of the heat-resistant polyimides ULTEMTM and EXTEMTM with the use of GROMOS53a6 and AMBER99 force fields","volume":"56","author":"Larin","year":"2014","journal-title":"Polym. Sci. Ser. A"},{"key":"ref_27","doi-asserted-by":"crossref","unstructured":"Rosenauer, P., Kratzer, C., Larisegger, S., and Radl, S. (2024). Extraction of Mechanical Parameters via Molecular Dynamics Simulation: Application to Polyimides. Polymers, 16.","DOI":"10.3390\/polym16060813"},{"key":"ref_28","doi-asserted-by":"crossref","unstructured":"Liu, C., Song, J., Zhao, G., Yin, Y., and Ding, Q. (2023). Improving Thermal Conductivity and Tribological Performance of Polyimide by Filling Cu, CNT, and Graphene. Micromachines, 14.","DOI":"10.3390\/mi14030616"},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"6953","DOI":"10.1021\/acs.macromol.5c00549","article-title":"Chain Flexibility and Structure of a Polyimide Copolymer: Revisiting the Freely Rotating Chain Model","volume":"58","author":"Liesen","year":"2025","journal-title":"Macromolecules"},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"135","DOI":"10.1016\/j.polymer.2019.05.035","article-title":"Chemical dynamics characteristics of Kapton polyimide damaged by electron beam irradiation","volume":"176","author":"Rahnamoun","year":"2019","journal-title":"Polymer"},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"3349","DOI":"10.1021\/ma702173j","article-title":"Molecular Dynamics Simulation Study of Water in Amorphous Kapton","volume":"41","author":"Marque","year":"2008","journal-title":"Macromolecules"},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"127416","DOI":"10.1016\/j.polymer.2024.127416","article-title":"Polymers simulation using machine learning interatomic potentials","volume":"308","author":"Long","year":"2024","journal-title":"Polymer"},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"11225","DOI":"10.1021\/ja9621760","article-title":"Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids","volume":"118","author":"Jorgensen","year":"1996","journal-title":"J. Am. Chem. Soc."},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"1340","DOI":"10.1002\/jcc.1092","article-title":"Gas-phase and liquid-state properties of esters, nitriles, and nitro compounds with the OPLS-AA force field","volume":"22","author":"Price","year":"2001","journal-title":"J. Comput. Chem."},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"5179","DOI":"10.1021\/ja00124a002","article-title":"A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules","volume":"117","author":"Cornell","year":"1995","journal-title":"J. Am. Chem. Soc."},{"key":"ref_36","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_37","doi-asserted-by":"crossref","first-page":"2135","DOI":"10.1002\/jcc.23354","article-title":"CHARMM36 all-atom additive protein force field: Validation based on comparison to NMR data","volume":"34","author":"Huang","year":"2013","journal-title":"J. Comput. Chem."},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"10024","DOI":"10.1021\/ja00051a040","article-title":"UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations","volume":"114","author":"Rappe","year":"1992","journal-title":"J. Am. Chem. Soc."},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"W331","DOI":"10.1093\/nar\/gkx312","article-title":"LigParGen web server: An automatic OPLS-AA parameter generator for organic ligands","volume":"45","author":"Dodda","year":"2017","journal-title":"Nucleic Acids Res."},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"1157","DOI":"10.1002\/jcc.20035","article-title":"Development and testing of a general amber force field","volume":"25","author":"Wang","year":"2004","journal-title":"J. Comput. Chem."},{"key":"ref_41","doi-asserted-by":"crossref","first-page":"2151","DOI":"10.1021\/ct200142z","article-title":"Application of molecular dynamics simulations in molecular property prediction. 1. Density and heat of vaporization","volume":"7","author":"Wang","year":"2011","journal-title":"J. Chem. Theory Comput."},{"key":"ref_42","doi-asserted-by":"crossref","first-page":"132","DOI":"10.1002\/(SICI)1096-987X(20000130)21:2<132::AID-JCC5>3.0.CO;2-P","article-title":"Fast, efficient generation of high-quality atomic charges. AM1-BCC model: I. Method","volume":"21","author":"Jakalian","year":"2000","journal-title":"J. Comput. Chem."},{"key":"ref_43","doi-asserted-by":"crossref","first-page":"3144","DOI":"10.1021\/ci300363c","article-title":"Automation of the CHARMM General Force Field (CGenFF) I: Bond Perception and Atom Typing","volume":"52","author":"Vanommeslaeghe","year":"2012","journal-title":"J. Chem. Inf. Model."},{"key":"ref_44","doi-asserted-by":"crossref","first-page":"1879","DOI":"10.1002\/jcc.24829","article-title":"CHARMM-GUI ligand reader and modeler for CHARMM force field generation of small molecules","volume":"38","author":"Kim","year":"2017","journal-title":"J. Comput. Chem."},{"key":"ref_45","doi-asserted-by":"crossref","first-page":"3044","DOI":"10.1021\/acs.jctc.5c00046","article-title":"Increasing the Accuracy and Robustness of the CHARMM General Force Field with an Expanded Training Set","volume":"21","author":"Croitoru","year":"2025","journal-title":"J. Chem. Theory Comput."},{"key":"ref_46","doi-asserted-by":"crossref","first-page":"843","DOI":"10.1007\/s00249-011-0700-9","article-title":"Definition and testing of the GROMOS force-field versions 54A7 and 54B7","volume":"40","author":"Schmid","year":"2011","journal-title":"Eur. Biophys. J."},{"key":"ref_47","doi-asserted-by":"crossref","first-page":"2506","DOI":"10.1021\/jz3008485","article-title":"An Extended Charge Equilibration Method","volume":"3","author":"Wilmer","year":"2012","journal-title":"J. Phys. Chem. Lett."},{"key":"ref_48","unstructured":"Abadie, M.J.M. (2007). Practical Guide to Polyimides: Processable Aromatic Polyimides Based on Non-Traditional Raw Materials, iSmithers Rapra Publishing."},{"key":"ref_49","unstructured":"Ghosh, M. (1996). Polyimides: Fundamentals and Applications, CRC Press."},{"key":"ref_50","doi-asserted-by":"crossref","unstructured":"Mittal, K.L. (1984). Polyimides: Synthesis, Characterization, and Applications, Springer.","DOI":"10.1007\/978-1-4615-7637-2"},{"key":"ref_51","doi-asserted-by":"crossref","first-page":"1859","DOI":"10.1002\/jcc.20945","article-title":"CHARMM-GUI: A web-based graphical user interface for CHARMM","volume":"29","author":"Jo","year":"2008","journal-title":"J. Comput. Chem."},{"key":"ref_52","unstructured":"(2026, May 08). GROMACS 2022.6 Manual. Available online: https:\/\/manual.gromacs.org\/documentation\/2022-current\/manual-2022.6.pdf."},{"key":"ref_53","doi-asserted-by":"crossref","first-page":"1521","DOI":"10.1002\/pol.20200050","article-title":"Determination of glass transition temperature of polyimides from atomistic molecular dynamics simulations and machine-learning algorithms","volume":"58","author":"Wen","year":"2020","journal-title":"J. Polym. Sci."},{"key":"ref_54","doi-asserted-by":"crossref","first-page":"19","DOI":"10.1016\/j.softx.2015.06.001","article-title":"GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers","volume":"1\u20132","author":"Abraham","year":"2015","journal-title":"SoftwareX"},{"key":"ref_55","doi-asserted-by":"crossref","first-page":"2009","DOI":"10.1021\/acs.jcim.8b00887","article-title":"Developing a Transferable Coarse-Grained Model for the Prediction of Thermodynamic, Structural, and Mechanical Properties of Polyimides at Different Thermodynamic State Points","volume":"59","author":"Hu","year":"2019","journal-title":"J. Chem. Inf. Model."},{"key":"ref_56","doi-asserted-by":"crossref","first-page":"38834","DOI":"10.1039\/C9RA07325F","article-title":"Toward realistic computer modeling of paraffin-based composite materials: Critical assessment of atomic-scale models of paraffins","volume":"9","author":"Glova","year":"2019","journal-title":"RSC Adv."},{"key":"ref_57","doi-asserted-by":"crossref","first-page":"2391","DOI":"10.1021\/ma048819a","article-title":"Glass Transition Behavior of Polymer Films of Nanoscopic Dimensions","volume":"38","author":"Baljon","year":"2005","journal-title":"Macromolecules"},{"key":"ref_58","doi-asserted-by":"crossref","first-page":"552","DOI":"10.1021\/acs.macromol.7b01640","article-title":"Scale-Dependent Miscibility of Polylactide and Polyhydroxybutyrate: Molecular Dynamics Simulations","volume":"51","author":"Glova","year":"2018","journal-title":"Macromolecules"},{"key":"ref_59","doi-asserted-by":"crossref","first-page":"246","DOI":"10.1016\/j.polymer.2016.01.074","article-title":"Uncertainty quantification in molecular dynamics studies of the glass transition temperature","volume":"87","author":"Patrone","year":"2016","journal-title":"Polymer"},{"key":"ref_60","doi-asserted-by":"crossref","first-page":"014108","DOI":"10.1063\/5.0207835","article-title":"Consistent and reproducible computation of the glass transition temperature from molecular dynamics simulations","volume":"161","author":"Zhang","year":"2024","journal-title":"J. Chem. Phys."},{"key":"ref_61","doi-asserted-by":"crossref","first-page":"121","DOI":"10.1016\/j.eurpolymj.2017.03.056","article-title":"The glass transition temperature of PMMA: A molecular dynamics study and comparison of various determination methods","volume":"91","author":"Mohammadi","year":"2017","journal-title":"Eur. Polym. J."},{"key":"ref_62","doi-asserted-by":"crossref","first-page":"10537","DOI":"10.1021\/acs.jpcb.4c06018","article-title":"How to Determine Glass Transition Temperature of Polymer Electrolytes from Molecular Dynamics Simulations","volume":"128","author":"Gudla","year":"2024","journal-title":"J. Phys. Chem. B"},{"key":"ref_63","doi-asserted-by":"crossref","first-page":"21437","DOI":"10.1021\/acs.iecr.3c03038","article-title":"Glass Transition and Structure of Organic Polymers from All-Atom Molecular Simulations","volume":"62","author":"Klajmon","year":"2023","journal-title":"Ind. Eng. Chem. Res."},{"key":"ref_64","doi-asserted-by":"crossref","first-page":"12053","DOI":"10.1039\/C5RA21115H","article-title":"The glass transition temperature measurements of polyethylene: Determined by using molecular dynamic method","volume":"6","author":"Yang","year":"2016","journal-title":"RSC Adv."},{"key":"ref_65","doi-asserted-by":"crossref","first-page":"52","DOI":"10.1039\/D5FD00052A","article-title":"Analysing \u03c0\u2013\u03c0-stacking interactions in lignin nanoparticles from molecular simulations\u2013insights and lessons learned","volume":"263","author":"Hackenstrass","year":"2026","journal-title":"Faraday Discuss"},{"key":"ref_66","doi-asserted-by":"crossref","first-page":"9595","DOI":"10.1021\/ma0212285","article-title":"Correlated Segmental Dynamics in Amorphous Atactic Polystyrene: A Molecular Dynamics Simulation Study","volume":"35","author":"Lyulin","year":"2002","journal-title":"Macromolecules"},{"key":"ref_67","doi-asserted-by":"crossref","first-page":"618","DOI":"10.1209\/epl\/i2005-10133-0","article-title":"Strain softening and hardening of amorphous polymers: Atomistic simulation of bulk mechanics and local dynamics","volume":"71","author":"Lyulin","year":"2005","journal-title":"Europhys. Lett."},{"key":"ref_68","unstructured":"G\u00f6tze, W. (2012). Complex Dynamics of Glass-Forming Liquids: A Mode-Coupling Theory, OUP Oxford."},{"key":"ref_69","doi-asserted-by":"crossref","first-page":"A1","DOI":"10.1088\/0953-8984\/11\/10A\/002","article-title":"Recent tests of the mode-coupling theory for glassy dynamics","volume":"11","year":"1999","journal-title":"J. Phys. Condens. Matter"},{"key":"ref_70","doi-asserted-by":"crossref","first-page":"7040","DOI":"10.1103\/PhysRevB.40.7040","article-title":"Theoretical basis for the Vogel-Fulcher-Tammann equation","volume":"40","author":"Goldstein","year":"1989","journal-title":"Phys. Rev. B"},{"key":"ref_71","doi-asserted-by":"crossref","first-page":"177","DOI":"10.1016\/S0022-3093(00)00099-5","article-title":"Origin of the Vogel\u2013Fulcher\u2013Tammann law in glass-forming materials: The \u03b1\u2013\u03b2 bifurcation","volume":"271","author":"Rault","year":"2000","journal-title":"J. Non-Cryst. Solids"},{"key":"ref_72","doi-asserted-by":"crossref","unstructured":"Dobrovskiy, A.Y., Nazarychev, V.M., Volgin, I.V., and Lyulin, S.V. (2022). The Transport Properties of Semi-Crystalline Polyetherimide BPDA-P3 in Amorphous and Ordered States: Computer Simulations. Membranes, 12.","DOI":"10.3390\/membranes12090856"},{"key":"ref_73","doi-asserted-by":"crossref","first-page":"586","DOI":"10.1021\/acs.macromol.3c01657","article-title":"Solubility of Gases and Free Volume Evolution in R-BAPB Polyimide: Molecular Dynamics Simulations and Analytical Theory Insights into Cooling Velocity Effect","volume":"57","author":"Volgin","year":"2024","journal-title":"Macromolecules"},{"key":"ref_74","doi-asserted-by":"crossref","first-page":"3972","DOI":"10.1039\/C6SM00230G","article-title":"Molecular dynamics simulations of uniaxial deformation of thermoplastic polyimides","volume":"12","author":"Nazarychev","year":"2016","journal-title":"Soft Matter"},{"key":"ref_75","doi-asserted-by":"crossref","first-page":"375","DOI":"10.1002\/polb.24550","article-title":"Simulating local mobility and mechanical properties of thermostable polyimides with different dianhydride fragments","volume":"56","author":"Nazarychev","year":"2018","journal-title":"J. Polym. Sci. Part B Polym. Phys."},{"key":"ref_76","doi-asserted-by":"crossref","first-page":"102252","DOI":"10.1016\/j.eml.2024.102252","article-title":"Understanding the role of chain stiffness in the mechanical response of cross-linked polymer: Flexible vs. semi-flexible chains","volume":"73","author":"Zheng","year":"2024","journal-title":"Extrem. Mech. Lett."},{"key":"ref_77","doi-asserted-by":"crossref","first-page":"6032","DOI":"10.1021\/acs.macromol.0c00889","article-title":"Impact of Backbone Rigidity on the Thermomechanical Properties of Semiconducting Polymers with Conjugation Break Spacers","volume":"53","author":"Galuska","year":"2020","journal-title":"Macromolecules"},{"key":"ref_78","doi-asserted-by":"crossref","first-page":"1410","DOI":"10.1063\/1.356422","article-title":"Influences of chain rigidity, in-plane orientation, and thickness on residual stress of polymer films","volume":"75","author":"Ree","year":"1994","journal-title":"J. Appl. Phys."},{"key":"ref_79","doi-asserted-by":"crossref","unstructured":"Ward, I.M., and Sweeney, J. (2012). Mechanical Properties of Solid Polymers, John Wiley & Sons, Ltd.","DOI":"10.1002\/9781119967125"},{"key":"ref_80","doi-asserted-by":"crossref","first-page":"255","DOI":"10.1002\/polb.24539","article-title":"Comparing the mechanical response of di-, tri-, and tetra-functional resin epoxies with reactive molecular dynamics","volume":"56","author":"Radue","year":"2018","journal-title":"J. Polym. Sci. Part B Polym. Phys."},{"key":"ref_81","doi-asserted-by":"crossref","first-page":"098301","DOI":"10.1103\/PhysRevLett.110.098301","article-title":"Molecular Dynamics Simulations of Polymer Welding: Strength from Interfacial Entanglements","volume":"110","author":"Ge","year":"2013","journal-title":"Phys. Rev. Lett."},{"key":"ref_82","doi-asserted-by":"crossref","first-page":"51094","DOI":"10.1021\/acsami.5c07832","article-title":"Enhanced Interfacial Bonding of Graft Copolymers","volume":"17","author":"Gao","year":"2025","journal-title":"ACS Appl. Mater. Interfaces"},{"key":"ref_83","doi-asserted-by":"crossref","first-page":"045603","DOI":"10.1103\/6qn6-9zrz","article-title":"Glassy polymers\u2019 strain-hardening moduli scale with their statistical-segment volumes","volume":"10","author":"Hoy","year":"2026","journal-title":"Phys. Rev. Mater."},{"key":"ref_84","doi-asserted-by":"crossref","first-page":"3858","DOI":"10.1016\/0032-3861(94)90268-2","article-title":"The derivation of a strain hardening modulus from true stress-strain curves for thermoplastics","volume":"35","author":"Haward","year":"1994","journal-title":"Polymer"}],"container-title":["Polymers"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/2073-4360\/18\/13\/1624\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,7,10]],"date-time":"2026-07-10T11:58:02Z","timestamp":1783684682000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/2073-4360\/18\/13\/1624"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,6,30]]},"references-count":84,"journal-issue":{"issue":"13","published-online":{"date-parts":[[2026,7]]}},"alternative-id":["polym18131624"],"URL":"https:\/\/doi.org\/10.3390\/polym18131624","relation":{},"ISSN":["2073-4360"],"issn-type":[{"value":"2073-4360","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,6,30]]}}}