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Molecular rotation-caused autocorrelation behaviors of thermal noise in water

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Abstract

The finite autocorrelation time of thermal noise is crucial to unidirectional transportation on the molecular scale. Therefore, it is important to understand the cause of the intrinsic picosecond autocorrelation time of thermal noise in water. In this work, we use molecular dynamics simulations to compare the autocorrelation behaviors of the thermal noise, hydrogen bonds, and molecular rotations found in water. We found that the intrinsic picosecond autocorrelation time for thermal noise is caused by finite molecular rotation relaxation, in which hydrogen bonds play the role of a bridge. Furthermore, the simulation results show that our method of calculating the autocorrelation of thermal noise, by observing the fluctuating force on an oxygen atom of water, provides additional information about molecular rotations. Our findings may advance the understanding of the anomalous dynamic nanoscale behavior of particles, and the applications of terahertz technology in measuring the structural and dynamical information of molecules in solutions.

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Acknowledgements

We thank Prof. Hai-Ping Fang for his constructive suggestions and are grateful to Xing Liu, Xue-Chuan Nie, Gang Fang, and Yi-Zhou Yang for their help. The authors also appreciate the support received from the Shanghai Supercomputer Center of China, the Computer Network Information Center of the Chinese Academy of Science, the National Supercomputing Center in Shenzhen (Shenzhen Cloud Computing Center), and the Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (second phase).

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  1. Yu-Wei Guo and Jing-Yu Qin have contributed equally to this work.

Authors and Affiliations

  1. Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai, 201800, China

    Yu-Wei Guo

  2. University of Chinese Academy of Sciences, Beijing, 100049, China

    Yu-Wei Guo

  3. College of Education, Shanghai Normal University, Shanghai, 200234, China

    Jing-Yu Qin

  4. School of Optical-Electrical Computer Engineering, University of Shanghai for Science and Technology, Shanghai, 200093, China

    Jian-Hua Hu & Zhi Zhu

  5. The People’s Hospital of China Three Gorges University, Yichang, China

    Ji-Hua Cao

  6. Division of Interfacial Water, Shanghai Advanced Research Institute, Chinese Academy of Sciences, Shanghai, 201210, China

    Chun-Lei Wang

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  1. Yu-Wei Guo
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Correspondence to Zhi Zhu or Chun-Lei Wang.

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This work was supported by the National Key Research and Development Program of China (No. 2018YFE0205501 and 2018YFB1801500), the National Natural Science Foundation of China (No. 11904231), the Shanghai Sailing Program (No. 19YF1434100).

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Guo, YW., Qin, JY., Hu, JH. et al. Molecular rotation-caused autocorrelation behaviors of thermal noise in water. NUCL SCI TECH 31, 53 (2020). https://doi.org/10.1007/s41365-020-00767-w

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