Study on the Influence Factors of Mechanical Properties of PPTA Fibers in Microscale Simulation

Abstract:

Poly (p-phenylene terephthalamide) (PPTA) fiber is a high-performance aromatic polyamide fiber that has a wide range of applications in aerospace, defense, automotive and other fields. Molecular simulation methods have unique advantages in studying the microstructure of materials, and with the development of molecular force fields, simulation algorithms, and computer hardware and software, they have been widely applied in the analysis and design of material microstructures. In this article, molecular simulation techniques were used to construct PPTA unit cell structures with different multiple of cell expansion, and the effects of multiple of cell expansion and length of bond broken on the micro mechanical properties of PPTA fibers were explored. The aim is to study the relationship between structure and properties at the microscale, providing theoretical basis for the improvement and prediction of the performance of bullet-resistant fibers.

• Periodical: Key Engineering Materials (Volume 1013)
• Pages: 15-21
• DOI: https://doi.org/10.4028/p-DHD4vz
• Online since: May 2025
• Authors: Ying Ying Gao*, Shu Hu Li, Jing Li Xu, Hai Yun Zhang, Yan Liu, Guo Wei Liang, Kui Yuan Sun
• Keywords: Length Of Bond Broken, Macromolecular Chains, Mechanical Properties, Multiple of Cell Expansion, Poly(p-Phenylene Terephthalamide) Fiber

References

[1] C, M., Z, M.,et, Reactive and Functional Polymers, 2010, 70, 3, 182-188.

[2] Cai, M., Z, M., W, P., S, C., Polymer, 2010, 51, 6, 1293-1300.

[3] D.Rigby H.S. Polymer International,1997,44(3):311-330.

[4] H.S. Macromolecules, 1994, 26(22): 5924-5936.

[5] H.S. Macromolecules,1995,28(3):701-712.

[6] H.S,P.Ren J.R. Fried.Computational and Theoretical Polymer Science,1998,8(2):229-246.

[7] Northolt M G.European Polymer Journal, 1974, 10(9): 799-804. DOI:10.1016/0014-3057(74) 90131-1.

[8] Wang, et. Computational Materials Science, 2020, 185(1).

[9] F, Q, et al. Matter, 2021. 4(3): pp.1017-1028.

[10] UC Berkeley Electronic Theses and Dissertations.

[11] Chowdhury, S.C. and J.W. Gillespie, 2018. 148: pp.286-300.

[12] Yılmaz, D.E . Computational Materials Science, 2015. 109: pp.183-193.

[13] Mercer, B., et al. Polymer (Guilford), 2017. 114(C): pp.329-347.

[14] Chowdhury, S., S. Sockalingam and J. Gillespie. Fibers, 2017. 5(1): p.7.

[15] W, B., et al. Computational Materials Science, 2020. 185: p.109957.

[16] Snyder, A.D. 2017, ProQuest Dissertations & Theses.

[17] F, Q., et al. Matter, 2021. 4(3): pp.1017-1028.