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Volume 15
Issue 9
10.3390/app15094945
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This is an early access version, the complete PDF, HTML, and XML versions will be available soon.
Article

Analysis of the Applicability of the Yukawa Model and Chapman–Enskog Approach for Heated Beryllium at Metallic Density Using Quantum Molecular Dynamics

by
Moldir Issanova
1,2,*,
Nasriddin Djienbekov
1,2,
Tlekkabul Ramazanov
1,2,
Gaukhar Omiraliyeva
1,2,
Sandugash Kodanova
1,2 and
Akmaral Kenzhebekova
1
1
Institute of Applied Sciences and IT, 40–48 Shashkin Str., 050038 Almaty, Kazakhstan
2
Institute for Experimental and Theoretical Physics, Al-Farabi Kazakh National University, 71 Al-Farabi Ave., 050040 Almaty, Kazakhstan
*
Author to whom correspondence should be addressed.
Appl. Sci. 2025, 15(9), 4945; https://doi.org/10.3390/app15094945
Submission received: 30 March 2025 / Revised: 16 April 2025 / Accepted: 25 April 2025 / Published: 29 April 2025
(This article belongs to the Section Applied Physics General)
Versions Notes

Abstract

We conducted a comprehensive analysis of quantum molecular dynamics (QMD) simulation results for beryllium (Be) at metallic density and temperatures up to 32,000 K. Using the QMD results for the radial distribution function (RDF), velocity autocorrelation function (VACF), mean-squared displacement (MSD), and the diffusion coefficient of ions, we confidently assess the effectiveness of the Yukawa one-component plasma model in describing ion structure and transport properties. Additionally, we analyzed the applicability and accuracy of the Chapman–Enskog method for calculating the diffusion coefficient. We found that Yukawa model-based molecular dynamics (MD) simulations accurately capture ion dynamics, as evidenced by the VACF and MSD, when the Yukawa potential parameters are correctly chosen. Through our comparative analysis of the QMD, Yukawa–MD, and Chapman–Enskog methods, we clearly identified the effective coupling parameter values at which the Chapman–Enskog method maintains its accuracy. Importantly, while a model that reproduces the RDF of ions may not guarantee precise transport properties, our findings underscore the necessity of benchmarking plasma models against QMD results from real materials to validate their applicability and efficacy.
Keywords: beryllium; density functional theory; diffusion beryllium; density functional theory; diffusion

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MDPI and ACS Style

Issanova, M.; Djienbekov, N.; Ramazanov, T.; Omiraliyeva, G.; Kodanova, S.; Kenzhebekova, A. Analysis of the Applicability of the Yukawa Model and Chapman–Enskog Approach for Heated Beryllium at Metallic Density Using Quantum Molecular Dynamics. Appl. Sci. 2025, 15, 4945. https://doi.org/10.3390/app15094945

AMA Style

Issanova M, Djienbekov N, Ramazanov T, Omiraliyeva G, Kodanova S, Kenzhebekova A. Analysis of the Applicability of the Yukawa Model and Chapman–Enskog Approach for Heated Beryllium at Metallic Density Using Quantum Molecular Dynamics. Applied Sciences. 2025; 15(9):4945. https://doi.org/10.3390/app15094945

Chicago/Turabian Style

Issanova, Moldir, Nasriddin Djienbekov, Tlekkabul Ramazanov, Gaukhar Omiraliyeva, Sandugash Kodanova, and Akmaral Kenzhebekova. 2025. "Analysis of the Applicability of the Yukawa Model and Chapman–Enskog Approach for Heated Beryllium at Metallic Density Using Quantum Molecular Dynamics" Applied Sciences 15, no. 9: 4945. https://doi.org/10.3390/app15094945

APA Style

Issanova, M., Djienbekov, N., Ramazanov, T., Omiraliyeva, G., Kodanova, S., & Kenzhebekova, A. (2025). Analysis of the Applicability of the Yukawa Model and Chapman–Enskog Approach for Heated Beryllium at Metallic Density Using Quantum Molecular Dynamics. Applied Sciences, 15(9), 4945. https://doi.org/10.3390/app15094945

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