IDEAS home Printed from https://ideas.repec.org/a/eee/energy/v263y2023ipds0360544222028079.html
   My bibliography  Save this article

Surface crystallization mechanism of n-hexane droplets

Author

Listed:
  • Bian, Jiang
  • Ding, Gaoya
  • Guo, Dan
  • Cao, Hengguang
  • Liu, Yang
  • Cao, Xuewen

Abstract

Revealing the crystallization mechanism of alkane molecules is of great significance to promote the development of the natural gas liquefaction industry. Although many efforts have been made on the crystallization of chain molecules, the surface crystallization mechanism of short-chain alkanes has not yet been solved. In this paper, molecular dynamics simulations were employed to investigate the surface crystallization process of n-hexane nanodroplets and elucidate the surface crystallization mechanism. The results show that the crystallization process of supercooled heavy hydrocarbon droplets can be divided into two stages. The reduction of torsion energy and Lennard‒Jones energy makes important contributions to the droplet crystallization process. The molecules at the vapor-liquid interface tend to be arranged in an orderly manner, and the molecular principal axes are perpendicular to the interface. The molecules at the vapor-solid interface fluctuate strongly along their molecular axes. In addition, the entropy change value for the overall crystalline layer of n-hexane is approximately 1.4 times higher than that of the surface crystalline layer. It is proven that there is a significant energy gain in the surface crystalline layer, which is an important driving force for n-hexane crystallization.

Suggested Citation

  • Bian, Jiang & Ding, Gaoya & Guo, Dan & Cao, Hengguang & Liu, Yang & Cao, Xuewen, 2023. "Surface crystallization mechanism of n-hexane droplets," Energy, Elsevier, vol. 263(PD).
    • Handle: RePEc:eee:energy:v:263:y:2023:i:pd:s0360544222028079
    DOI: 10.1016/j.energy.2022.125921
    as

    Download full text from publisher

    File URL: http://www.sciencedirect.com/science/article/pii/S0360544222028079
    Download Restriction: Full text for ScienceDirect subscribers only
    File URL: https://libkey.io/10.1016/j.energy.2022.125921?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 search for a different version of it.

    References listed on IDEAS

    as
    1. Bian, Jiang & Cao, Xuewen & Yang, Wen & Song, Xiaodan & Xiang, Chengcheng & Gao, Song, 2019. "Condensation characteristics of natural gas in the supersonic liquefaction process," Energy, Elsevier, vol. 168(C), pages 99-110.
    2. Chen, Lei & Wang, Shanyou & Tao, Wenquan, 2019. "A study on thermodynamic and transport properties of carbon dioxide using molecular dynamics simulation," Energy, Elsevier, vol. 179(C), pages 1094-1102.
    3. Guo, Dan & Cao, Xuewen & Ding, Gaoya & Zhang, Pan & Liu, Yang & Bian, Jiang, 2022. "Crystallization and nucleation mechanism of heavy hydrocarbons in natural gas," Energy, Elsevier, vol. 239(PB).
    4. Guo, Dan & Cao, Xuewen & Zhang, Pan & Ding, Gaoya & Liu, Yang & Cao, Hengguang & Bian, Jiang, 2022. "Heterogeneous condensation mechanism of methane-hexane binary mixture," Energy, Elsevier, vol. 256(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. Guo, Dan & Cao, Xuewen & Ding, Gaoya & Zhang, Pan & Liu, Yang & Bian, Jiang, 2022. "Crystallization and nucleation mechanism of heavy hydrocarbons in natural gas," Energy, Elsevier, vol. 239(PB).
    2. Bian, Jiang & Guo, Dan & Li, Yuxuan & Cai, Weihua & Hua, Yihuai & Cao, Xuewen, 2022. "Homogeneous nucleation and condensation mechanism of methane gas: A molecular simulation perspective," Energy, Elsevier, vol. 249(C).
    3. Xueyuan Long & Qian Huang & Yuan Tian & Lingyan Mu, 2022. "Effects of the Operating Parameters of Supersonic Separators on the Supersonic Liquefaction Characteristics of Natural Gas," Energies, MDPI, vol. 15(7), pages 1-16, March.
    4. Zhang, Guojie & Dykas, Sławomir & Li, Pan & Li, Hang & Wang, Junlei, 2020. "Accurate condensing steam flow modeling in the ejector of the solar-driven refrigeration system," Energy, Elsevier, vol. 212(C).
    5. Chen, Jianan & Huang, Zhu & Li, Anna & Gao, Ran & Jiang, Wenming, 2022. "Carbon capture in laval nozzles with different bicubic parametric curves and translation of witoszynski curves," Energy, Elsevier, vol. 260(C).
    6. Guo, Dan & Cao, Xuewen & Zhang, Pan & Ding, Gaoya & Liu, Yang & Cao, Hengguang & Bian, Jiang, 2022. "Heterogeneous condensation mechanism of methane-hexane binary mixture," Energy, Elsevier, vol. 256(C).
    7. Li, Zhuoran & Zhang, Caigong & Li, Changjun & Jia, Wenlong, 2022. "Thermodynamic study on the natural gas condensation in the throttle valve for the efficiency of the natural gas transport system," Applied Energy, Elsevier, vol. 322(C).
    8. Guo, Dan & Cao, Xuewen & Ma, Lihui & Zhang, Pan & Liu, Yang & Bian, Jiang, 2023. "Bulk and interfacial properties of methane-heavy hydrocarbon mixtures," Energy, Elsevier, vol. 284(C).
    9. Zhang, Guojie & Zhang, Xinzhe & Wang, Fangfang & Wang, Dingbiao & Jin, Zunlong & Zhou, Zhongning, 2019. "Design and optimization of novel dehumidification strategies based on modified nucleation model in three-dimensional cascade," Energy, Elsevier, vol. 187(C).
    10. Wen, Chuang & Gong, Liang & Ding, Hongbing & Yang, Yan, 2020. "Steam ejector performance considering phase transition for multi-effect distillation with thermal vapour compression (MED-TVC) desalination system," Applied Energy, Elsevier, vol. 279(C).
    11. Noushabadi, Abolfazl Sajadi & Lay, Ebrahim Nemati & Dashti, Amir & Mohammadi, Amir H. & Chofreh, Abdoulmohammad Gholamzadeh & Goni, Feybi Ariani & Klemeš, Jiří Jaromír, 2023. "Insights into modelling and evaluation of thermodynamic and transport properties of refrigerants using machine-learning methods," Energy, Elsevier, vol. 262(PA).
    12. Bian, Jiang & Cao, Xuewen & Teng, Lin & Sun, Yuan & Gao, Song, 2019. "Effects of inlet parameters on the supersonic condensation and swirling characteristics of binary natural gas mixture," Energy, Elsevier, vol. 188(C).
    13. Chen, Jianan & Huang, Zhu, 2022. "Spontaneous condensation of carbon dioxide in flue gas at supersonic state," Energy, Elsevier, vol. 254(PC).
    14. Chen, Jianan & Li, Anna & Huang, Zhu & Jiang, Wenming & Xi, Guang, 2023. "Non-equilibrium condensation in flue gas and migration trajectory of CO2 droplets in a supersonic separator," Energy, Elsevier, vol. 276(C).
    15. Tang, Yongzhi & Yuan, Jiali & Liu, Zhongliang & Feng, Qing & Gong, Xiaolong & Lu, Lin & Chua, Kian Jon, 2022. "Study on evolution laws of two-phase choking flow and entrainment performance of steam ejector oriented towards MED-TVC desalination system," Energy, Elsevier, vol. 242(C).
    16. Ahmadi, Mohammadali & Chen, Zhangxin, 2022. "Molecular dynamics simulation of oil detachment from hydrophobic quartz surfaces during steam-surfactant Co-injection," Energy, Elsevier, vol. 254(PC).

    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:263:y:2023:i:pd:s0360544222028079. 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.