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Date Published: 20/05/2025
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DOI: 10.52714/dthu.14.02S.2025.1545
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Vol. 14 No. 02S (2025): Special Issue in Natural Science
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Special Issue for Postgraduate
How to Cite
Phan, D. A., Nguyen, T. T. D., Vu, B. H., Ngo, T. Q., Phan, T. V., Quach, K. Q., Tran, V. H., & Nguyen, M. H. (2025). A novel approach to predicting structural relaxation in poly(ethylene oxide). Dong Thap University Journal of Science, 14(02S), 1-11. https://doi.org/10.52714/dthu.14.02S.2025.1545

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A novel approach to predicting structural relaxation in poly(ethylene oxide)

Duc Anh Phan1,2, , Thi Thao Duyen Nguyen3, Bich Hanh Vu1, Ngo Thi Que2, Thanh Viet Phan4, Kha Quang Quach4, Tran Van Huynh5, Minh Hieu Nguyen1
1 Faculty of Materials Science and Engineering, Phenikaa University, Hanoi 12116, Vietnam
2 Phenikaa Institute for Advanced Study, Phenikaa University, Hanoi 12116, Vietnam
3 Faculty of Materials Science and Engineering, Phenikaa University
4 Division of Physics, School of Education, Dong Thap University, Cao Lanh 870000, Vietnam
5 Department of Basic Science, University of Fire, 243 Khuat Duy Tien, Hanoi 10000, Vietnam

Main Article Content

Abstract

Poly(ethylene oxide) (PEO) has emerged as a critical polymer for biomedical and energy applications due to its unique combination of biocompatibility, chain flexibility, and exceptional ion solvation properties. The glass transition temperature (Tg) serves as a fundamental parameter controlling PEO's segmental dynamics, ionic conductivity, and mechanical behavior - all crucial for its functional performance. We employ molecular dynamics (MD) simulations to systematically investigate the Tg value of PEO and provide atomistic insights into its thermal transitions and dynamic properties. Then, the MD-predicted Tg is integrated into the Elastically Collective Nonlinear Langevin Equation (ECNLE) theory to determine the temperature dependence of structural relaxation time and diffusion processes. Our theoretical calculations quantitatively agree with previous experimental data.

Keywords

Diffusion, glass transition temperature, PEO, poly(ethylene oxide), relaxation time

Article Details

Creative Commons License

This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.

Author Biographies

Dr. Duc Anh Phan, Faculty of Materials Science and Engineering, Phenikaa University, Hanoi 12116, Vietnam, Phenikaa Institute for Advanced Study, Phenikaa University, Hanoi 12116, Vietnam

Faculty of Materials Science and Engineering, Phenikaa University  

 

Thi Thao Duyen Nguyen, Faculty of Materials Science and Engineering, Phenikaa University

Faculty of Materials Science and Engineering, Phenikaa University

Bich Hanh Vu, Faculty of Materials Science and Engineering, Phenikaa University, Hanoi 12116, Vietnam

Faculty of Materials Science and Engineering, Phenikaa University

Ngo Thi Que, Phenikaa Institute for Advanced Study, Phenikaa University, Hanoi 12116, Vietnam

Faculty of Materials Science and Engineering, Phenikaa University  

Thanh Viet Phan, Division of Physics, School of Education, Dong Thap University, Cao Lanh 870000, Vietnam

Graduate Student of Dong Thap University

Dr. Kha Quang Quach, Division of Physics, School of Education, Dong Thap University, Cao Lanh 870000, Vietnam

Division of Physics, School of Education, Dong Thap University, Cao Lanh 870000, Vietnam

Tran Van Huynh, Department of Basic Science, University of Fire, 243 Khuat Duy Tien, Hanoi 10000, Vietnam

Department of Basic Science, University of Fire, 243 Khuat Duy Tien, Hanoi 10000, Vietnam

Dr. Minh Hieu Nguyen, Faculty of Materials Science and Engineering, Phenikaa University, Hanoi 12116, Vietnam

Faculty of Materials Science and Engineering, Phenikaa University  

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