{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,30]],"date-time":"2026-05-30T01:59:49Z","timestamp":1780106389136,"version":"3.54.0"},"reference-count":40,"publisher":"MDPI AG","issue":"3","license":[{"start":{"date-parts":[[2023,1,27]],"date-time":"2023-01-27T00:00:00Z","timestamp":1674777600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Polymers"],"abstract":"<jats:p>A polyimide (PI) molecular model was successfully constructed to compare the performance of PIs with different structures. In detail, the structure of the cross-linked PI resin, the prepolymer melt viscosity, and the glass-transition temperature (Tg) were investigated using molecular simulations. The results indicate that benzene ring and polyene-type cross-linked structures dominate the properties of the PIs. Moreover, the prepolymer melt viscosity simulations show that the 6FDA-APB and the ODPA-APB systems have a low viscosity. The results for the Tg and the distribution dihedral angle reveal that the key factor affecting bond flexibility may be the formation of a new dihedral angle after cross-linking, which affects the Tg. The above results provide an important reference for the design of PIs and have important value from the perspective of improving the efficiency of new product development.<\/jats:p>","DOI":"10.3390\/polym15030646","type":"journal-article","created":{"date-parts":[[2023,1,27]],"date-time":"2023-01-27T02:30:38Z","timestamp":1674786638000},"page":"646","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":7,"title":["The Relationship between Structure and Performance of Different Polyimides Based on Molecular Simulations"],"prefix":"10.3390","volume":"15","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-8563-3530","authenticated-orcid":false,"given":"Peng","family":"Zhang","sequence":"first","affiliation":[{"name":"Science and Technology on Advanced Composites Laboratory, AVIC Composite Technology Center, AVIC Manufacturing Technology Institute, Beijing 101300, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yadong","family":"Dai","sequence":"additional","affiliation":[{"name":"Neotrident Co., Ltd., Beijing 100191, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4358-2576","authenticated-orcid":false,"given":"Hansong","family":"Liu","sequence":"additional","affiliation":[{"name":"Science and Technology on Advanced Composites Laboratory, AVIC Composite Technology Center, AVIC Manufacturing Technology Institute, Beijing 101300, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Botao","family":"Dong","sequence":"additional","affiliation":[{"name":"Science and Technology on Advanced Composites Laboratory, AVIC Composite Technology Center, AVIC Manufacturing Technology Institute, Beijing 101300, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yilun","family":"Yao","sequence":"additional","affiliation":[{"name":"Science and Technology on Advanced Composites Laboratory, AVIC Composite Technology Center, AVIC Manufacturing Technology Institute, Beijing 101300, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jinsong","family":"Sun","sequence":"additional","affiliation":[{"name":"Science and Technology on Advanced Composites Laboratory, AVIC Composite Technology Center, AVIC Manufacturing Technology Institute, Beijing 101300, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Tao","family":"Yang","sequence":"additional","affiliation":[{"name":"Science and Technology on Advanced Composites Laboratory, AVIC Composite Technology Center, AVIC Manufacturing Technology Institute, Beijing 101300, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xiangyu","family":"Zhong","sequence":"additional","affiliation":[{"name":"Science and Technology on Advanced Composites Laboratory, AVIC Composite Technology Center, AVIC Manufacturing Technology Institute, Beijing 101300, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jianwen","family":"Bao","sequence":"additional","affiliation":[{"name":"Science and Technology on Advanced Composites Laboratory, AVIC Composite Technology Center, AVIC Manufacturing Technology Institute, Beijing 101300, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2023,1,27]]},"reference":[{"key":"ref_1","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_2","doi-asserted-by":"crossref","first-page":"35","DOI":"10.1016\/j.progpolymsci.2019.01.004","article-title":"Polyimides containing aliphatic\/alicyclic segments in the main chains","volume":"92","author":"Zhuang","year":"2019","journal-title":"Prog. Polym. Sci."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"80","DOI":"10.1016\/j.progpolymsci.2019.02.001","article-title":"Polyimides in membrane gas separation: Monomer\u2019s molecular design and structural engineering","volume":"91","author":"Sanaeepur","year":"2019","journal-title":"Prog. Polym. Sci."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"16","DOI":"10.1016\/j.jiec.2015.03.013","article-title":"A review on colorless and optically transparent polyimide films: Chemistry, process and engineering applications","volume":"28","author":"Ni","year":"2015","journal-title":"J. Ind. Eng. Chem."},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"874","DOI":"10.1016\/j.progpolymsci.2012.11.001","article-title":"Crosslinking polyimides for membrane applications: A review","volume":"38","author":"Vanherck","year":"2013","journal-title":"Prog. Polym. Sci."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"4729","DOI":"10.1016\/j.polymer.2013.05.075","article-title":"Energy-efficient polymeric gas separation membranes for a sustainable future: A review","volume":"54","author":"Sanders","year":"2013","journal-title":"Polymer"},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"1915","DOI":"10.1021\/ma502569r","article-title":"Recent Progress in High Refractive Index Polymers","volume":"48","author":"Higashihara","year":"2015","journal-title":"Macromolecules"},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"67","DOI":"10.1016\/j.progpolymsci.2016.06.006","article-title":"Electrospun polyimide nanofibers and their applications","volume":"61","author":"Ding","year":"2016","journal-title":"Prog. Polym. Sci."},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"155717","DOI":"10.1016\/j.apsusc.2022.155717","article-title":"Thioether-modified covalent aromatic polyimides with enhanced photocatalytic performance for hydrogen peroxide photosynthesis in pure water","volume":"611","author":"Chu","year":"2023","journal-title":"Appl. Surf. Sci."},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"114271","DOI":"10.1016\/j.jphotochem.2022.114271","article-title":"Optimization of triphenylamine-based polyimide structure towards molecular sensors for selective detection of heavy\/transition metal ions","volume":"435","author":"Butnaru","year":"2023","journal-title":"J. Photochem. Photobiol. A"},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"393","DOI":"10.1177\/0892705708089483","article-title":"Evidence of piezoelectricity in SWNT-polyimide and SWNT-PZT-polyimide composites","volume":"21","author":"Ounaies","year":"2008","journal-title":"J. Thermoplast. Compos. Mater."},{"key":"ref_12","doi-asserted-by":"crossref","unstructured":"Jing, H., Miao, Z., Zeng, Z., Liu, H., Zhou, S., Zou, H., and Liang, M. (2022). Carbonization of graphene-doped isocyanate-based polyimide foams to achieve carbon foams with excellent electromagnetic interference shielding performance. Materials, 12.","DOI":"10.3390\/ma14247551"},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"109485","DOI":"10.1016\/j.compositesb.2021.109485","article-title":"Biomimetic architectured Kevlar\/polyimide composites with ultra-light, superior anti-compressive and flame-retardant properties","volume":"230","author":"Zheng","year":"2022","journal-title":"Compos. Part B Eng."},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"109405","DOI":"10.1016\/j.compositesb.2021.109405","article-title":"A simple and green strategy for preparing flexible thermoplastic polyimide foams with exceptional mechanical, thermal-insulating properties, and temperature resistance for high-temperature lightweight composite sandwich structures","volume":"228","author":"Zhang","year":"2022","journal-title":"Compos. Part B Eng."},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"118","DOI":"10.1016\/j.carbon.2020.12.028","article-title":"Ultralight carbon nanotube\/graphene\/polyimide foam with heterogeneous interfaces for efficient electromagnetic interference shielding and electromagnetic wave absorption","volume":"176","author":"Wang","year":"2021","journal-title":"Carbon"},{"key":"ref_16","doi-asserted-by":"crossref","unstructured":"Yu, L., Yu, Y., Shi, J., Zhang, X., Gao, F., Li, C., Yang, Z., and Zhao, J. (2022). Synthesis of a novel hyperbranched polyimide for reinforcing toughness and insulating properties of bismaleimide resin. Polymers, 14.","DOI":"10.3390\/polym14194234"},{"key":"ref_17","doi-asserted-by":"crossref","unstructured":"Zhang, P., Liu, H., Yao, Y., Yang, T., Sun, J., Zhong, X., Bao, J., Zhao, Y., and Chen, X. (2022). Preparation and properties of modified phenylethynyl terminated polyimide with neodymium oxide. Materials, 15.","DOI":"10.3390\/ma15124148"},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"3913","DOI":"10.1002\/app.12618","article-title":"Preparation and the properties of PMR-type polyimide composites with aluminum nitride","volume":"89","author":"Wang","year":"2003","journal-title":"J. Appl. Polym. Sci."},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"292","DOI":"10.1177\/09540083211053742","article-title":"Improved interfacial performance of carbon fiber\/polyetherimide composites by polyetherimide and modified graphene oxide complex emulsion type sizing agent","volume":"34","author":"Chen","year":"2022","journal-title":"High Perform. Polym."},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"S343","DOI":"10.1088\/0954-0083\/13\/2\/329","article-title":"Polyimide composites reinforced with whiskers","volume":"13","author":"Qiu","year":"2001","journal-title":"High Perform. Polym."},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1080\/08927020108024198","article-title":"Molecular modelling and simulation: Tools for the modern era","volume":"26","author":"Quirke","year":"2001","journal-title":"Mol. Simul."},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"4983","DOI":"10.1021\/acs.jctc.1c00911","article-title":"py-MCMD: Python software for performing hybrid monte carlo\/molecular dynamics simulations with GOMC and NAMD","volume":"18","author":"Barhaghi","year":"2022","journal-title":"J. Chem. Theory Comput."},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"2453","DOI":"10.1038\/s41467-022-29939-5","article-title":"E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials","volume":"13","author":"Batzner","year":"2022","journal-title":"Nat. Commun."},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"105315","DOI":"10.1016\/j.icheatmasstransfer.2021.105315","article-title":"Rapid boiling of argon vapor film confined by alternated hydrophobic and hydrophilic structures: Molecular dynamics study","volume":"125","author":"Chen","year":"2021","journal-title":"Int. Commun. Heat Mass Transfer"},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"6329","DOI":"10.1021\/acs.energyfuels.2c00689","article-title":"Enhancing the efficiency of coal bed methane recovery by injecting carbon dioxide based on an anthracite coal macromolecular model and simulation methods","volume":"36","author":"Shen","year":"2022","journal-title":"Energy Fuels"},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"3409","DOI":"10.1002\/bit.27758","article-title":"An effective computational-screening strategy for simultaneously improving both catalytic activity and thermostability of alpha-l-rhamnosidase","volume":"118","author":"Li","year":"2021","journal-title":"Biotechnol. Bioeng."},{"key":"ref_27","first-page":"4553446","article-title":"Performance Optimization Model of Molecular Dynamics Simulation Based on Machine Learning and Data Mining Algorithm","volume":"2022","author":"Chen","year":"2022","journal-title":"Mobile Inf. Syst."},{"key":"ref_28","unstructured":"Mo, Y.Z., Zhang, H., and Xu, J.C. (2014, January 12\u201313). Molecular dynamic simulation of the mechanical properties of polyimide based on Materials Studio. Proceedings of the International Conference on Mechanics and Materials Engineering (ICMME 2014), Xi\u2019an, China."},{"key":"ref_29","first-page":"1482","article-title":"Thermoplastic and low dielectric constants polyimides based on BPADA-BAPP","volume":"59","author":"Qiu","year":"2020","journal-title":"Polym.-Plast. Technol. Mater."},{"key":"ref_30","unstructured":"Lin, J., Lin, H., Yang, W., Li, X., Liu, Y., Xie, Z., and Zhang, P. (2013, January 6\u20137). Effect of different particle size of nano-zinc oxide on the surface binding energy in polyimide\/zinc oxide composites. Proceedings of the 3rd International Conference on Chemical Engineering and Advanced Materials (CEAM 2013), Guangzhou, China."},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"045305","DOI":"10.1088\/2053-1591\/abf45f","article-title":"Synthesis, barrier performance, and molecular simulation of a high-barrier polyimide that contains amide groups","volume":"8","author":"Wen","year":"2021","journal-title":"Mater. Res. Express"},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"1671","DOI":"10.1021\/ma991197m","article-title":"A solid state 13C NMR study of the cure of 13C-labeled phenylethynyl end-capped polyimides","volume":"33","author":"Fang","year":"2000","journal-title":"Macromolecues"},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"433","DOI":"10.1023\/A:1020489910002","article-title":"Green-Kubo expressions for a granular gas","volume":"109","author":"Dufty","year":"2022","journal-title":"J. Stat. Phys."},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"721","DOI":"10.1007\/s00220-006-0004-6","article-title":"The Green-Kubo formula and the Onsager reciprocity relations in quantum statistical mechanics","volume":"265","author":"Jaksic","year":"2006","journal-title":"Commun. Math. Phys."},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"238003","DOI":"10.1103\/PhysRevLett.123.238003","article-title":"Linear response theory and green-kubo relations for active matter","volume":"123","author":"Levis","year":"2019","journal-title":"Phys. Rev. Lett."},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"120116","DOI":"10.1016\/j.molliq.2022.120116","article-title":"Effects of thermostats\/barostats on physical properties of liquids by molecular dynamics simulations","volume":"365","author":"Ke","year":"2022","journal-title":"J. Mol. Liq."},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"5607","DOI":"10.1038\/s41467-020-19411-7","article-title":"Direct measurements of interfacial adhesion in 2D materials and van der Waals heterostructures in ambient air","volume":"11","author":"Rokni","year":"2020","journal-title":"Nat. Commun."},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"454","DOI":"10.1016\/j.actamat.2020.05.001","article-title":"Predicting creep rupture life of Ni-based single crystal superalloys using divide-and-conquer approach based machine learning","volume":"195","author":"Liu","year":"2020","journal-title":"Acta Mater."},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"18","DOI":"10.1016\/j.cplett.2019.04.001","article-title":"Finite-temperature-based linear-scaling divide-and-conquer self-consistent field method for static electron correlation systems","volume":"725","author":"Yoshikawa","year":"2019","journal-title":"Chem. Phys. Lett."},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"1261","DOI":"10.1080\/08927020701675622","article-title":"Accurate computation of shear viscosity from equilibrium molecular dynamics simulations","volume":"33","author":"Nevins","year":"2007","journal-title":"Mol. Simul."}],"container-title":["Polymers"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/2073-4360\/15\/3\/646\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,10]],"date-time":"2025-10-10T18:16:42Z","timestamp":1760120202000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/2073-4360\/15\/3\/646"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,1,27]]},"references-count":40,"journal-issue":{"issue":"3","published-online":{"date-parts":[[2023,2]]}},"alternative-id":["polym15030646"],"URL":"https:\/\/doi.org\/10.3390\/polym15030646","relation":{},"ISSN":["2073-4360"],"issn-type":[{"value":"2073-4360","type":"electronic"}],"subject":[],"published":{"date-parts":[[2023,1,27]]}}}