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Molecular dynamics simulation and performance analysis of polyimide/aramid blends

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Abstract

Context

Polyimide (PI) and aramid, as functional polymer materials, have significant application prospects in special fields such as fire prevention and arc resistance. Blends of materials can not only improve the physical and chemical properties of a single material, but also save costs, so in order to improve the performance of polyimide, it is of great practical importance to study the properties of PI and aramid blends. Molecular dynamics simulation results showed that the two materials are compatible. The solubility parameters of PI tend to stabilize when the polymerization degree exceeded 10; aramid-1313 and aramid-1414 tend to stabilize at polymerization degrees of 10 and 15 or more, respectively. On this basis, the binding energy, diffusion coefficient, and mechanical properties of PI/aramid-1313 and PI/aramid-1414 blends with different mass ratios were analyzed. It was found that with the continuous increase of aramid content, the binding energy of the blends continue to improve, limiting the gas molecules diffusion ability. The mechanical properties of the materials also continue to improve. The simulation results provided in this paper can provide theoretical guidance for experiments on PI blends and shorten the research time and cost.

Methods

To investigate the properties of PI and aramid blends, the PI/aramid composite system models were constructed using the Amorphous Cell module in Materials Studio software. Subsequently, molecular dynamics simulations of the PI/aramid composite system were performed using the Forcite module, while the interactions between atoms and molecules were described using the COMPASS II force field.

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All data generated or analyzed during this study are included in this article.

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Acknowledgements

The authors acknowledge the support of Dalian University of Technology to the current work.

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Authors and Affiliations

  1. School of Electrical Engineering, Dalian University of Technology, Dalian, China

    Chang Ma, Zhongyu Li, **ongying Duan, Bairu Cheng, Hangwei Cao & Minfu Liao

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  1. Chang Ma
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  2. Zhongyu Li
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  3. **ongying Duan
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  4. Bairu Cheng
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  5. Hangwei Cao
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  6. Minfu Liao
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Contributions

CM, initial idea, conceptualization, investigation, writing the main manuscript; ZL, provided calculations, formal analysis; XD, supervision, conceptualization, formal analysis, writing; BC, calculations, checking tables and figures; HC, data curation, formal analysis, investigation; ML, review and editing.

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Correspondence to **ongying Duan.

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Ma, C., Li, Z., Duan, X. et al. Molecular dynamics simulation and performance analysis of polyimide/aramid blends. J Mol Model 30, 19 (2024). https://doi.org/10.1007/s00894-023-05820-0

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