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Non-thermal effect of microwave in supercritical water: A molecular dynamics simulation study

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  • Hu, Ying
  • Jia, Guozhu

Abstract

Molecular dynamics (MD) simulation were employed to explore the microwave (MW) non-thermal effects of the supercritical water (SCW) using the SPC and SPC/E potential models. The field dependent radial distribution function, tetrahedral structure, dielectric constant, diffusion coefficient, hydrogen bonding and energy distribution were investigated. A field induced threshold effect is observed, where the dielectric constant noticeably increases with the increase of field intensity. It is noted that the molecular diffusion is nonlinear fluctuation under the microwave field. The non-thermal effect has a major influence on the hydrogen bond network are exhibited. And the relevant mechanism of microwave field-dependence hydrogen bond dynamics is discussed. This work may be expected to provide a new technique for the extraction of herbal medicine and environmental protection on basis of the SCW-MW properties.

Suggested Citation

  • Hu, Ying & Jia, Guozhu, 2021. "Non-thermal effect of microwave in supercritical water: A molecular dynamics simulation study," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 564(C).
    • Handle: RePEc:eee:phsmap:v:564:y:2021:i:c:s0378437120306737
    DOI: 10.1016/j.physa.2020.125275
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    References listed on IDEAS

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    1. Kostas, Emily T. & Beneroso, Daniel & Robinson, John P., 2017. "The application of microwave heating in bioenergy: A review on the microwave pre-treatment and upgrading technologies for biomass," Renewable and Sustainable Energy Reviews, Elsevier, vol. 77(C), pages 12-27.
    2. Li, Di & Jia, Guo-zhu, 2016. "Dielectric properties of SPC/E and TIP4P under the static electric field and microwave field," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 449(C), pages 348-356.
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    Cited by:

    1. Yuqian Qiao & Yingde Xu & Xiangmei Liu & Yufeng Zheng & Bo Li & Yong Han & Zhaoyang Li & Kelvin Wai Kwok Yeung & Yanqin Liang & Shengli Zhu & Zhenduo Cui & Shuilin Wu, 2022. "Microwave assisted antibacterial action of Garcinia nanoparticles on Gram-negative bacteria," Nature Communications, Nature, vol. 13(1), pages 1-13, December.
    2. Luo, Juan & Ma, Rui & Lin, Junhao & Sun, Shichang & Gong, Guojin & Sun, Jiaman & Chen, Yi & Ma, Ning, 2023. "Review of microwave pyrolysis of sludge to produce high quality biogas: Multi-perspectives process optimization and critical issues proposal," Renewable and Sustainable Energy Reviews, Elsevier, vol. 173(C).

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