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Molecular dynamics study of carbon dioxide desublimation on surfaces with different hydrophobicity

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  • Ren, Ze-Yu
  • Wang, Bing-Bing
  • Qiu, Guo-Dong
  • Bian, Jiang
  • Li, Qiu-Ying
  • Cai, Wei-Hua

Abstract

The desublimation of carbon dioxide in low-temperature heat exchangers is a crucial step for efficient CO2 capture. The material of the heat exchange surface significantly impacts carbon capture efficiency. This study uses molecular dynamics simulations to investigate the desublimation of CO2 on low-temperature plate with varying hydrophobic properties. We analyzed the influence of plate energy and cold source temperature on nucleation dynamics. The results show that as the plate interaction coefficient increases and the plate temperature decreases, the interaction between the plate and CO2 molecules strengthens, enhancing the driving force for CO2 condensation and accelerating the condensation rate. When α exceeds 0.1, the condensation rate becomes less sensitive to changes in temperature and α. The fastest desublimation rate occurs at α = 0.1 and a temperature of 113 K. Additionally, at α = 0.3, a high desublimation rate is observed within the temperature range of 93 K–123 K.

Suggested Citation

  • Ren, Ze-Yu & Wang, Bing-Bing & Qiu, Guo-Dong & Bian, Jiang & Li, Qiu-Ying & Cai, Wei-Hua, 2025. "Molecular dynamics study of carbon dioxide desublimation on surfaces with different hydrophobicity," Energy, Elsevier, vol. 318(C).
    • Handle: RePEc:eee:energy:v:318:y:2025:i:c:s0360544225006140
    DOI: 10.1016/j.energy.2025.134972
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    References listed on IDEAS

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    1. David Cann & Carolina Font-Palma, 2023. "Evaluation of Mathematical Models for CO 2 Frost Formation in a Cryogenic Moving Bed," Energies, MDPI, vol. 16(5), pages 1-14, February.
    2. Ren, Ze-Yu & Wang, Bing-Bing & Qiu, Guo-Dong & Bian, Jiang & Li, Qiu-Ying & Cai, Wei-Hua, 2024. "Molecular dynamics study on desublimation and crystal nucleation of carbon dioxide on a low temperature surface," Energy, Elsevier, vol. 292(C).
    3. Li, Bingyun & Duan, Yuhua & Luebke, David & Morreale, Bryan, 2013. "Advances in CO2 capture technology: A patent review," Applied Energy, Elsevier, vol. 102(C), pages 1439-1447.
    4. Cai, Weihua & Wang, Zhaoxi & Cao, Hengguang & Wang, Bingbing & Wang, Yue & Bian, Jiang & Hua, Yihuai & Li, Qian, 2025. "Investigation of microscopic mechanisms for carbon dioxide homogeneous crystallization during pressurized liquefaction of natural gas," Energy, Elsevier, vol. 317(C).
    5. Wang, Yue & Wang, Zhaoxi & Wang, Bingbing & Bian, Jiang & Hua, Yihuai & Cai, Weihua, 2023. "Heterogeneous nucleation condensation of methane gas on the wall-A molecular dynamics study," Energy, Elsevier, vol. 283(C).
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    1. Wang, Zhaoxi & Wang, Yue & Cao, Hengguang & Wang, Bingbing & Li, Qian & Bian, Jiang & Hua, Yihuai & Cai, Weihua, 2025. "Molecular scale crystallization dynamic characteristics and melting mechanism of carbon dioxide," Energy, Elsevier, vol. 324(C).

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