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Arseny M. Kazakov, Azat V. Yakhin, Elvir Z. Karimov, Rita I. Babicheva, Andrey A. Kistanov and Elena A. Korznikova
A molecular dynamics (MD) simulation method is used to investigate the effect of grain boundary (GB) segregation on the deformation behavior of bicrystals of equiatomic nanoscale CoCrCuFeNi high-entropy alloy (HEA). The deformation mechanisms during shea...
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Shining Lyu, Youshan Gao, Aihong Wang and Yiming Hu
In this research, a multi-scale representative volume element method is introduced that combines the temperature and stress fields to analyze the force field distribution around microcracks in low-carbon steel using a combination of molecular dynamics an...
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Bin Ma, Yunfan Chu, Xiaolin Huang and Bai Yang
The performance indicators of concrete are mainly determined by the interface characteristics between cement hydration slurry and aggregates. In this study, molecular dynamics technology was used to evaluate the effect of the interfacial water content on...
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Yu Wang, Baozhu Dong, Dong Wang, Xinyu Jia, Qian Zhang, Wanyou Liu and Hongyou Zhou
(-)-Spirobrassinin, a glucosinolate compound from Brassicaceae plants, has shown inhibitory effects on weeds. However, its specific target sites are not well explored. This study used molecular docking, molecular dynamics simulations, and biological expe...
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Zhukun Zhou, Xing Guo, Helin Jia, Guangxian Li, Xue Fan and Songlin Ding
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