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
- Chinese Journal of Polymer Science Vol. 42, Issue 4, Pages: 544-557(2024)
- 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：
- DOI：10.1007/s10118-024-3072-1
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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 42(4):544-557(2024)
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 42(4):544-557(2024) 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

Molecular dynamics simulationsPolyarylene SulfideMain-chain modificationsFlexibilityAliphatic hexylene chain

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