Impact of Carbon Chain Structures in the Backbone on the Flexibility of Modified Polyarylene Sulfide Resins: Molecular Dynamics Simulations and Mesoscopic Analysis

Chi Zhang; Rong Liu; Jing-Yuan Liu; Wen-Wei Jiang

doi:10.1007/s10118-024-3072-1

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Impact of Carbon Chain Structures in the Backbone on the Flexibility of Modified Polyarylene Sulfide Resins: Molecular Dynamics Simulations and Mesoscopic Analysis

RESEARCH ARTICLE | Updated：2024-03-14

- Impact of Carbon Chain Structures in the Backbone on the Flexibility of Modified Polyarylene Sulfide Resins: Molecular Dynamics Simulations and Mesoscopic Analysis
- Impact of Carbon Chain Structures in the Backbone on the Flexibility of Modified Polyarylene Sulfide Resins: Molecular Dynamics Simulations and Mesoscopic Analysis
- 高分子科学（英文版） 2024年42卷第4期页码：544-557
- Affiliations：
  
  Key Laboratory of Fine Chemical Engineering and Functional Materials; School of Chemical Engineering, Sichuan University, Chengdu 610065, China
- Author bio：
  
  Jiangwenwei@scu.edu.cn
- Funds：
  
  We thank the anonymous reviewers, whose comments have helped improve the presentation of our work.;Electronic supplementary information (ESI) is available free of charge in the online version of this article at http://doi.org/10.1007/s10118-024-3072-1.
- DOI：10.1007/s10118-024-3072-1
  中图分类号：
- 收稿：2023-11-09，
  
  录用：2023-12-6，
  
  网络首发：2024-01-05，
  
  纸质出版：2024-04-01
- Accepted：
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Zhang, C.; Liu, R.; Liu, J. Y.; Jiang, W. W. Impact of carbon chain structures in the backbone on the flexibility of modified polyarylene sulfide resins: molecular dynamics simulations and mesoscopic analysis. Chinese J. Polym. Sci. 2024, 42, 544–557

Chi Zhang, Rong Liu, Jing-Yuan Liu, et al. Impact of Carbon Chain Structures in the Backbone on the Flexibility of Modified Polyarylene Sulfide Resins: Molecular Dynamics Simulations and Mesoscopic Analysis[J]. Chinese Journal of Polymer Science, 2024, 42(4): 544-557.
Zhang, C.; Liu, R.; Liu, J. Y.; Jiang, W. W. Impact of carbon chain structures in the backbone on the flexibility of modified polyarylene sulfide resins: molecular dynamics simulations and mesoscopic analysis. Chinese J. Polym. Sci. 2024, 42, 544–557 DOI： 10.1007/s10118-024-3072-1.

Chi Zhang, Rong Liu, Jing-Yuan Liu, et al. Impact of Carbon Chain Structures in the Backbone on the Flexibility of Modified Polyarylene Sulfide Resins: Molecular Dynamics Simulations and Mesoscopic Analysis[J]. Chinese Journal of Polymer Science, 2024, 42(4): 544-557. DOI： 10.1007/s10118-024-3072-1.

摘要

Innovative introduction of hexyl long carbon chains and imide ring structures into Polyphenylene Sulfide addresses its flexibility and impact resistance shortcomings. Molecular dynamics simulations reveal that elongating carbon chains lowers the glass transition temperature (Tg) and elastic modulus while increasing tensile strength.

Abstract

In the domain of high-performance engineering polymers

the enhancement of mechanical flexibility in poly(phenylene sulfide) (

PPS

) resins has long posed a significant challenge. A novel molecular structure

designated as

PP-He-IS

wherein imide rings and an aliphatic hexylene chain are covalently incorporated into the

PPS

backbone to enhance its flexibility

is introduced in this study. Molecular dynamics (MD) simulations are employed to systematically explore the effects of diversifying the backbone chain structures by substituting phenyl units with alkyl chains of varying lengths

referred to as

PP-A-IS

where "

" signifies the distinct intermediary alkyl chain configurations. Computational analyses reveal a discernable decrement in the glass transition temperature (

) and elastic modulus

counterbalanced by an increment in yield strength as the alkyl chain length is extended. Notably

the PP-He-IS variant is shown to exhibit superior yield strength while simultaneously maintaining reduced elastic modulus and

values

positioning it as an advantageous candidate for flexible

PPS

applications. Mesoscopic analyses further indicate that structures such as

PP-He-IS

PP-Pe-IS

and

PP-Bu-IS

manifest remarkable flexibility

attributable to the presence of freely rotatable carbon-carbon single bonds. Experimental validation confirms that a melting temperature of 504 K which is lower than that of conventional

PPS

and lower crystallinity are exhibited by

PP-He-IS

thereby affording enhanced processability without compromising inherent thermal stability. Novel insights into the strategic modification of

PPS

for mechanical flexibility are thus furnished by this study

which also accentuates the pivotal role played by molecular dynamics simulations in spearheading high-throughput investigations in polymer material modifications.

关键词

Keywords

references

Rahate, A. S.; Nemade, K. R.; Waghuley, S. A. Polyphenylene sulfide (PPS): state of the art and applications. Rev. Chem. Eng. 2013 , 29 , 6..

Maaroufi, M. A.; Carpier, Y.; Vieille, B.; Gilles, L.; Coppalle, A.; Barbe, F. Post-fire compressive behaviour of carbon fibers woven-Ply polyphenylene sulfide laminates for aeronautical applications. Compos. Part B Eng. 2017 , 119 , 101−113..

Zhao, L.; Yu, Y.; Huang, H.; Yin, X.; Peng, J.; Sun, J.; Huang, L.; Tang, Y.; Wang, L. High-performance polyphenylene sulfide composites with ultra-high content of glass fiber fabrics. Compos. Part B Eng . 2019 , 174 , 106790..

Vieille, B.; Chabchoub, M.; Bouscarrat, D.; Keller, C. Prediction of the notched strength of woven-ply polyphenylene sulfide thermoplastic composites at a constant high temperature by a physically-based model. Compos. Struct. 2016 , 153 , 529−537..

Furushima, Y.; Nakada, M.; Yoshida, Y.; Okada, K. Crystallization/melting kinetics and morphological analysis of polyphenylene sulfide. Macromol. Chem. Phys. 2018 , 219 , 1700481..

Kyriacos, D. High-Temperature Engineering Thermoplastics. In Brydson’s Plastics Materials . Elsevier, 2017 , pp. 545–615..

Chen, C.; Liu, C.; Zhang, G.; Yang, J.; Long, S. Synthesis and characterization of polyarylene sulfide sulfone/ketone amide. Front. Chem. China 2009 , 4 , 114−119..

Lei, H.; Qi, S.; Wu, D. Hierarchical multiscale analysis of polyimide films by molecular dynamics simulation: investigation of thermo-mechanical properties. Polymer 2019 , 179 , 121645..

Lin, D.; Jiang, M.; Qi, S.; Wu, D. Macromolecular structural evolution of polyimide chains during large-ratio uniaxial fiber orientation process revealed by molecular dynamics simulation. Chem. Phys. Lett. 2020 , 756 , 137847..

Wen, C.; Liu, B.; Wolfgang, J.; Long, T. E.; Odle, R.; Cheng, S. Determination of glass transition temperature of polyimides from atomistic molecular dynamics simulations and machine-learning algorithms. J. Polym. Sci. 2020 , 58 , 1521−1534..

Chen, Q.; Yang, J.; Long, S. Synthesis and characterization of novel polyarylene sulfide. J. Wuhan Univ. Technol.-Mater. Sci. Ed. 2007 , 22 , 276−278..

Yan, G.; Li, Z.; Zhang, G.; Ren, H.; Yuan, S.; Li, Y.; Yang, J. High molecular weight poly( p -arylene sulfide ketone): synthesis and membrane-forming properties. J. Polym. Res. 2016 , 23 , 61..

Inoue, T.; Kumagai, Y. Kakimoto, M.; Imai, Y.; Watanabe, J. High-pressure synthesis and properties of aliphatic-aromatic polyimides via nylon-salt-type monomers derived from aliphatic diamines with pyromellitic acid and biphenyltetracarboxylic acid. Macromolecules 1997 , 30 , 1921−1928..

Di, X.; Fang, L.; Lin, Q.; Zhang, T.; Zhou, X. Synthesis and characterization of silane-grafted polyphenylene sulfide. High Perform. Polym. 2014 , 26 , 97−105..

Chanda, M. Plastics Technology Handbook , Fifth Ed. CRC Press; 2017 ..

Martín, Mariano Martín, Mario R. Eden, and Nishanth G. Chemmangattuvalappil, eds. Tools for Chemical Product Design: From Consumer Products to Biomedicine . Elsevier, 2016 , 39..

Martin, M. G. Comparison of the AMBER, CHARMM, COMPASS, GROMOS, OPLS, TraPPE and UFF force fields for prediction of vapor-liquid coexistence curves and liquid densities. Fluid Phase Equilibria 2006 , 248 , 50−55..

Sun, H. COMPASS: An Ab Initio force-field optimized for condensed-phase applications overview with details on alkane and benzene compounds. J. Phys. Chem. B 1998 , 102 , 7338−7364..

Rigby, D. Fluid density predictions using the COMPASS force field. Fluid Phase Equilibria 2004 , 217 , 77−87..

Cai, P.; Xu, C.; Zheng, F.; Song, J.; Zhao, G. Molecular dynamics study on the mechanical and tribological properties of polyimide reinforced by Lanthana. Ind. Lubr. Tribol. 2021 , 73 , 1319−1324..

Li, H.; Cai, Z.; Zhou, F.; Liu, D. MD simulation analysis of the anchoring behavior of injection-molded nanopits on polyphenylene sulfide/Cu interface. Compos. Interfaces 2022 , 29 , 431−446..

Sun, H.; Jin, Z.; Yang, C.; Akkermans, R. L. C.; Robertson, S. H.; Spenley, N. A.; Miller, S.; Todd, S. M. COMPASS II: extended coverage for polymer and drug-like molecule databases. J. Mol. Model. 2016 , 22 , 47..

Kreer, T.; Baschnagel, J.; Müller, M.; Binder, K. Monte Carlo simulation of long chain polymer melts: crossover from rouse to reptation dynamics. Macromolecules 2001 , 34 , 1105−1117..

Garbarczyk, J.; Kamyszek, G. Refinement of molecular and crystal structure of poly-( p -phenylene suiphide ether). In X-Ray Investigations of Polymer Structures 1997 , 3095 , 107−110..

Lee, S.; Shin, S.-J.; Baek, H.; Choi, Y.; Hyun, K.; Seo, M.; Kim, K.; Koh, D. Y.; Kim, H.; Choi, M. Dynamic metal-polymer interaction for the design of chemoselective and long-lived hydrogenation catalysts. Sci. Adv. 2020 , 6 , 7369..

Zhang, T.; Huang, H.; Li, W.; Chang, X.; Cao, J.; Hua, L. Vulcanization modeling and mechanism for improved tribological performance of styrene-butadiene rubber at the atomic scale. Tribol. Lett. 2020 , 68 , 83..

Zhou, M.; Jiang, B.; Weng, C. Molecular dynamics study on polymer filling into nano-cavity by injection molding. Comput. Mater. Sci. 2016 , 120 , 36−42..

Nazarychev, V. M.; Lyulin, A. V.; Larin, S. V.; Gurtovenko, A. A.; Kenny, J. M.; Lyulin, S. V. Molecular dynamics simulations of uniaxial deformation of thermoplastic polyimides. Soft Matter 2016 , 12 , 3972–3981..

Nazarychev, V. M.; Dobrovskiy, A. Y.; Larin, S. V.; Lyulin, A. V.; Lyulin, S. V. Simulating local mobility and mechanical properties of thermostable polyimides with different dianhydride fragments. J. Polym. Sci., Part B: Polym. Phys. 2018 , 56 , 375−382..

Zhang, M.; Xin, Y.; Gao, J. S.; Shiu, S. C.; Tsai, J. L. Mechanical properties of polymer near graphite sheet. J. Compos. Mater. 2013 , 47 , 449−458..

Yamakawa, H. Modern Theory of Polymer Solutions ; Harper & amp; Row, 1971 ..

Baker, D. L.; Reynolds, M.; Masurel, R.; Olmsted, P. D.; Mattsson, J. Cooperative intramolecular dynamics control the chain-length-dependent glass transition in polymers. Phys. Rev. X 2022 , 12 , 021047..

Kroy, K.; Glaser, J. The glassy wormlike chain. New J. Phys. 2007 , 9 , 416−416..

Baschnagel, J.; Meyer, H.; Wittmer, J.; Kulić, I.; Mohrbach, H.; Ziebert, F.; Nam, G. M.; Lee, N. K.; Johner, A. Semiflexible chains at surfaces: worm-like chains and beyond. Polymers 2016 , 8 , 286..

Ou, Y. J.; Wang, X. M.; Li, C. L.; Zhu, Y. L.; Li, X. L. The Effects of alkali and temperature on the hydrolysis rate of N -methylpyrrolidone. IOP Conf. Ser. Earth Environ. Sci. 2017 , 100 , 012036..

Li, H. C.; Liu, D. L.; Luo, X.; Yuan, T.; Zhan, K.; Gan, J. Enhanced adhesion properties of polymer-metal interfaces via nano-injection molding: a study on molecular kinematic mechanisms. Chinese J. Polym. Sci. 2023 , 41 , 981−993..

He, Z.; Ren, H.; Li, J.; Huang, T.; Zhang, S.; Liu, P. Optimization of structure and properties of polyphenylene sulfide porous membrane by controlling the process of thermally induced phase separation. Polym. Int. 2020 , 69 , 813−821..

Li, D.; Panchal, K.; Mafi, R.; Xi, L. An atomistic evaluation of the compatibility and plasticization efficacy of phthalates in poly(vinyl chloride). Macromolecules. 2018 , 51 , 6997−7012..

Fryd, M. Structure- T g relationship in polyimides. In Polyimides ; Mittal, K. L., Ed.; Springer US: Boston, MA, 1984 ; pp. 377–383..

Canel, T.; Bağlan, İ.; Sinmazcelik, T. Mathematical modelling of laser ablation of random oriented short glass fiber reinforced polyphenylene sulphide (PPS) polymer composite. Opt. Laser Technol. 2019 , 115 , 481−486..

Desio, G. P.; Rebenfeld, L. Effects of fibers on the crystallization of poly(phenylene sulfide). J. Appl. Polym. Sci. 1990 , 39 , 825–835..

Li, X.; Xu, D.; Gong, N.; Xu, Z.; Wang, L.; Dong, W. Improving the strength of injection molded aluminum/polyphenylene sulfide lap joints dependence on surface microstructure and composition. Mater. Des. 2019 , 179 , 107875..

Socrates, G. in Infrared and Raman Characteristic Group Frequencies: Tables and Charts , 3 rd Ed., Wiley: Chichester, 2010 ..

Lange’s Handbook of Chemistry , 16 th ed., 70 th Anniversary ed.; Speight, J. G., Lange,N. A., Eds.; McGraw-Hill standard handbooks; McGraw-Hill: New York, 2005 ..

Budgell, D. R.; Day, M.; Cooney, J. D. Thermal degradation of poly(phenylene sulfide) as monitored by pyrolysis—GC/MS. Polym. Degrad. Stabil. 1994 , 43 , 109−115..

López, L. C.; Wilkes, G. L.; Geibel, J. F. Crystallization kinetics of poly( p -phenylene sulphide): the effect of branching agent content and endgroup counter-atom. Polymer 1989 , 30 , 147−155..

Napolitano, R.; Pirozzi, B.; Salvione, A. Crystal structure of poly( p -phenylene sulfide): a refinement by X-ray measurements and molecular mechanics calculations. Macromolecules 1999 , 32 , 7682−7687..

Goyal, S.; Park, H. H.; Lee, and S. H. Characterizing the fundamental adhesion of polyimide monomers on crystalline and glassy silica surfaces: a molecular dynamics study. J. Phys. Chem. C 2016 , 120 , 23631−23639..

Silvestre, C.; Di Pace, E.; Napolitano, R.; Pirozzi, B.; Cesario, G. Crystallization, morphology, and thermal behavior of poly( p -phenylene sulfide). J. Polym. Sci. Part B: Polym. Phys. 2001 , 39 , 415−424..

Yang, Y.; Duan, H.; Zhang, G.; Long, S.; Yang, J.; Wang, X. Effect of the contribution of crystalline and amorphous phase on tensile behavior of poly(phenylene sulfide). J. Polym. Res. 2013 , 20 , 198..

Lu, D.; Yang, Y.; Zhuang, G.; Zhang, Y.; Li, B. A study of high-impact poly(phenylene sulfide), 1. The effect of its crystallinity on its impact properties. Macromol. Chem. Phys. 2001 , 202 , 734−738..

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