Abstract
This study compares the performance of four classical force fields (FFs)—OPLS, PCFF, TraPPE-UA, and ReaxFF—with density functional theory (DFT) for modeling polyethylene (PE) configurations under extreme conditions. We evaluate their accuracy in predicting energies, forces, and stresses. Additionally, the FFs are used to generate a pressure–temperature phase diagram to compare PE’s melting behavior against experimental observations. The results indicate that PCFF and OPLS exhibit the closest agreement with DFT, while PCFF, TraPPE-UA, and ReaxFF perform equally when compared to experimental data. This research provides valuable insights for complex simulations, such as high-pressure shock compression studies on PE.
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This work supported KGF by the Department of Defense (DoD) through the National Defense Science & Engineering Graduate (NDSEG) Fellowship Program.
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The authors confirm contribution to the paper as follows: study conception and design: RR; calculations: KGF, LC, HT; analysis and interpretation of results: all; draft manuscript preparation: all.
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Frawley, K.G., Chen, L., Tran, H. et al. Accuracy of classical force fields for polyethylene structures away from equilibrium. MRS Communications 14, 1–7 (2024). https://doi.org/10.1557/s43579-023-00503-6
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DOI: https://doi.org/10.1557/s43579-023-00503-6