IDEAS home Printed from https://ideas.repec.org/a/eee/energy/v317y2025ics0360544225003135.html
   My bibliography  Save this article

The mass distribution and hydrogen bond characteristics of nano-confined supercritical water

Author

Listed:
  • Zhang, Bowei
  • Zhang, Tongjia
  • Li, Xiaoyu
  • Zhang, Jie
  • Jin, Hui

Abstract

In technologies such as supercritical water (SCW) gasification, SCW can infiltrate the nanopores of materials, resulting in nano-confined SCW. The interaction between SCW and the nanopore walls can alter the properties of water. This study utilizes the "carbon nanotube (CNT) connected bulk water" model to calculate the confined density of SCW across a broad range. Subsequently, the CNT is extended and subjected to secondary molecular dynamics (MD) simulations to investigate the mass distribution and hydrogen bond (HB) characteristics of confined SCW. The results show that the ratio of confined density to bulk density in SCW is influenced by the CNT diameter, increasing from 0.52 to 0.82 as the CNT diameter changes from approximately 10 Å to 20 Å. Additionally, the average number of HBs per SCW molecule in confinement is lower than that in bulk water, and it strongly correlates with the confined density. Furthermore, based on the unique mass and energy distributions of SCW within CNTs, three typical positions and four distinct layers can be identified. These positions include the vacuum layer position, the water peak position, and the HB peak position, with respective distances from the wall of approximately 1.84 Å, 3.47 Å, and 4.43 Å.

Suggested Citation

  • Zhang, Bowei & Zhang, Tongjia & Li, Xiaoyu & Zhang, Jie & Jin, Hui, 2025. "The mass distribution and hydrogen bond characteristics of nano-confined supercritical water," Energy, Elsevier, vol. 317(C).
  • Handle: RePEc:eee:energy:v:317:y:2025:i:c:s0360544225003135
    DOI: 10.1016/j.energy.2025.134671
    as

    Download full text from publisher

    File URL: http://www.sciencedirect.com/science/article/pii/S0360544225003135
    Download Restriction: Full text for ScienceDirect subscribers only

    File URL: https://libkey.io/10.1016/j.energy.2025.134671?utm_source=ideas
    LibKey link: if access is restricted and if your library uses this service, LibKey will redirect you to where you can use your library subscription to access this item
    ---><---

    As the access to this document is restricted, you may want to

    for a different version of it.

    References listed on IDEAS

    as
    1. Bai, Bin & Wang, Weizuo & Jin, Hui, 2020. "Experimental study on gasification performance of polypropylene (PP) plastics in supercritical water," Energy, Elsevier, vol. 191(C).
    2. Nore Stolte & Rui Hou & Ding Pan, 2022. "Nanoconfinement facilitates reactions of carbon dioxide in supercritical water," Nature Communications, Nature, vol. 13(1), pages 1-7, December.
    3. Wang, Cui & Jin, Hui, 2024. "Thermodynamic analysis of poly-generation system for gas-biochar-heat-electricity based on supercritical water gasification of biomass waste," Energy, Elsevier, vol. 311(C).
    4. Zhang, Bowei & Zhao, Xiao & Zhang, Jie & Wang, Junying & Jin, Hui, 2023. "An investigation of the density of nano-confined subcritical/supercritical water," Energy, Elsevier, vol. 284(C).
    5. Kang, Zhiqin & Zhao, Yangsheng & Yang, Dong, 2020. "Review of oil shale in-situ conversion technology," Applied Energy, Elsevier, vol. 269(C).
    6. Zhang, Bowei & Guo, Simao & Jin, Hui, 2022. "Production forecast analysis of BP neural network based on Yimin lignite supercritical water gasification experiment results," Energy, Elsevier, vol. 246(C).
    7. Wang, Cui & Zhu, Chao & Huang, Jianbing & Li, Linfeng & Jin, Hui, 2021. "Enhancement of depolymerization slag gasification in supercritical water and its gasification performance in fluidized bed reactor," Renewable Energy, Elsevier, vol. 168(C), pages 829-837.
    8. Yan, Mi & Liu, Yu & Song, Yucai & Xu, Aiming & Zhu, Gaojun & Jiang, Jiahao & Hantoko, Dwi, 2022. "Comprehensive experimental study on energy conversion of household kitchen waste via integrated hydrothermal carbonization and supercritical water gasification," Energy, Elsevier, vol. 242(C).
    Full references (including those not matched with items on IDEAS)

    Most related items

    These are the items that most often cite the same works as this one and are cited by the same works as this one.
    1. Chen, Yunan & Yi, Lei & Yin, Jiarong & Jin, Hui & Guo, Liejin, 2022. "Sewage sludge gasification in supercritical water with fluidized bed reactor: Reaction and product characteristics," Energy, Elsevier, vol. 239(PB).
    2. Zhang, Bowei & Zhao, Xiao & Zhang, Jie & Wang, Junying & Jin, Hui, 2023. "An investigation of the density of nano-confined subcritical/supercritical water," Energy, Elsevier, vol. 284(C).
    3. Wang, Cui & Li, Linfeng & Chen, Yunan & Ge, Zhiwei & Jin, Hui, 2021. "Supercritical water gasification of wheat straw: Composition of reaction products and kinetic study," Energy, Elsevier, vol. 227(C).
    4. Chen, Jingwei & Fu, Liangyu & Tian, Ming & Kang, Siyi & E, Jiaqiang, 2022. "Comparison and synergistic effect analysis on supercritical water gasification of waste thermoplastic plastics based on orthogonal experiments," Energy, Elsevier, vol. 261(PA).
    5. Huang, Jijiang & Veksha, Andrei & Chan, Wei Ping & Giannis, Apostolos & Lisak, Grzegorz, 2022. "Chemical recycling of plastic waste for sustainable material management: A prospective review on catalysts and processes," Renewable and Sustainable Energy Reviews, Elsevier, vol. 154(C).
    6. Patel, Vipul R. & Bhatt, Nikhil, 2021. "Aquatic weed Spirodela polyrhiza, a potential source for energy generation and other commodity chemicals production," Renewable Energy, Elsevier, vol. 173(C), pages 455-465.
    7. Yongzhi Chen & Yuanyuan Guo & Tie Wang & Sailun Ji & Haipei Shao & Ming Lin & Shu Seki & Ning Yan & Donglin Jiang, 2025. "Covalent organic framework photocatalysts for green and efficient photochemical transformations," Nature Communications, Nature, vol. 16(1), pages 1-12, December.
    8. Dazhong Ren & Zhendong Wang & Fu Yang & Hao Zeng & Chenyuan Lü & Han Wang & Senhao Wang & Shaotao Xu, 2024. "Study on the Applicability of Autothermic Pyrolysis In Situ Conversion Process for Low-Grade Oil Shale: A Case Study of Tongchuan, Ordos Basin, China," Energies, MDPI, vol. 17(13), pages 1-21, June.
    9. Sun, Jianlong & Bai, Bin & Yu, Xinyue & Wang, Yujie & Zhou, Weihong & Jin, Hui, 2024. "Thermodynamic analysis of a solar-assisted supercritical water gasification system for poly-generation of hydrogen-heat-power production from waste plastics," Energy, Elsevier, vol. 307(C).
    10. Wang, Lei & Yang, Dong & Zhang, Yuxing & Li, Wenqing & Kang, Zhiqin & Zhao, Yangsheng, 2022. "Research on the reaction mechanism and modification distance of oil shale during high-temperature water vapor pyrolysis," Energy, Elsevier, vol. 261(PB).
    11. Zhang, Hao & Tong, Xiangqian & Yin, Jun & Blaabjerg, Frede, 2023. "Neural network-aided 4-DF global efficiency optimal control for the DAB converter based on the comprehensive loss model," Energy, Elsevier, vol. 262(PA).
    12. Pan, Bin & Yin, Xia & Yang, Zhengru & Ghanizadeh, Amin & Debuhr, Chris & Clarkson, Christopher R. & Gou, Feifei & Zhu, Weiyao & Ju, Yang & Iglauer, Stefan, 2024. "Real-time imaging of oil shale pyrolysis dynamics at nanoscale via environmental scanning electron microscopy," Applied Energy, Elsevier, vol. 363(C).
    13. Niu, Daming & Sun, Pingchang & Ma, Lin & Zhao, Kang'an & Ding, Cong, 2023. "Porosity evolution of Minhe oil shale under an open rapid heating system and the carbon storage potentials," Renewable Energy, Elsevier, vol. 205(C), pages 783-799.
    14. Youhong Sun & Shichang Liu & Qiang Li & Xiaoshu Lü, 2022. "Experimental Study on the Factors of the Oil Shale Thermal Breakdown in High-Voltage Power Frequency Electric Heating Technology," Energies, MDPI, vol. 15(19), pages 1-12, September.
    15. Cui, Yunlei & Zhang, Yaning & Cui, Longfei & Xiong, Qingang & Mostafa, Ehab, 2023. "Microwave-assisted fluidized bed reactor pyrolysis of polypropylene plastic for pyrolysis gas production towards a sustainable development," Applied Energy, Elsevier, vol. 342(C).
    16. Lianhua Hou & Zhongying Zhao & Xia Luo & Jingkui Mi & Zhenglian Pang & Lijun Zhang & Senhu Lin, 2024. "Evaluation of Recoverable Hydrocarbon Reserves and Area Selection Methods for In Situ Conversion of Shale," Energies, MDPI, vol. 17(11), pages 1-24, June.
    17. Wang, Cui & Zhu, Chao & Huang, Jianbing & Li, Linfeng & Jin, Hui, 2021. "Enhancement of depolymerization slag gasification in supercritical water and its gasification performance in fluidized bed reactor," Renewable Energy, Elsevier, vol. 168(C), pages 829-837.
    18. Wang, Guoying & Liu, Shaowei & Yang, Dong & Fu, Mengxiong, 2022. "Numerical study on the in-situ pyrolysis process of steeply dipping oil shale deposits by injecting superheated water steam: A case study on Jimsar oil shale in Xinjiang, China," Energy, Elsevier, vol. 239(PC).
    19. Shi, Yu & Zhang, Yulong & Song, Xianzhi & Cui, Qiliang & Lei, Zhihong & Song, Guofeng, 2023. "Injection energy utilization efficiency and production performance of oil shale in-situ exploitation," Energy, Elsevier, vol. 263(PB).
    20. Gomes, J.G. & Mitoura, J. & Guirardello, R., 2022. "Thermodynamic analysis for hydrogen production from the reaction of subcritical and supercritical gasification of the C. Vulgaris microalgae," Energy, Elsevier, vol. 260(C).

    More about this item

    Keywords

    ;
    ;
    ;
    ;

    Statistics

    Access and download statistics

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:eee:energy:v:317:y:2025:i:c:s0360544225003135. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    If CitEc recognized a bibliographic reference but did not link an item in RePEc to it, you can help with this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: Catherine Liu (email available below). General contact details of provider: http://www.journals.elsevier.com/energy .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.