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Specific Heat Capacity and Coordination Number of Nano-Confined Transcritical Water

  • ZHANG Bowei ,
  • JIANG Kun ,
  • ZHANG Jie ,
  • JIN Hui
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  • State Key Laboratory of Multiphase Flow in Power Engineering (SKLMF), Xi’an Jiaotong University, Xi’an 710049, China

网络出版日期: 2025-03-05

基金资助

This work was financially supported by the National Key R&D Program of China (2020YFA0714400) and the Fundamental Research Funds for the Central Universities (xzy022023036).

版权

Science Press, Institute of Engineering Thermophysics, CAS and Springer-Verlag GmbH Germany, part of Springer Nature 2025

Specific Heat Capacity and Coordination Number of Nano-Confined Transcritical Water

  • ZHANG Bowei ,
  • JIANG Kun ,
  • ZHANG Jie ,
  • JIN Hui
Expand
  • State Key Laboratory of Multiphase Flow in Power Engineering (SKLMF), Xi’an Jiaotong University, Xi’an 710049, China

Online published: 2025-03-05

Supported by

This work was financially supported by the National Key R&D Program of China (2020YFA0714400) and the Fundamental Research Funds for the Central Universities (xzy022023036).

Copyright

Science Press, Institute of Engineering Thermophysics, CAS and Springer-Verlag GmbH Germany, part of Springer Nature 2025

摘要

在纳米能源领域,研究纳米受限水的比热容和配位数能够帮助我们更好地理解受限水的能量特性和微观结构。本文采用分子动力学模拟的方法,计算了不同条件下(温度范围:600-700 K,压力范围:217.76和250 atm,碳纳米管直径范围:0.949-5.017 nm)受限在碳纳米管中跨临界水分子的定容比热容和配位数。结果表明,在临界点附近,纳米受限水的定容比热容低于体相水的定容比热容;随着温度和碳纳米管直径的增加,水分子的能量波动呈现饱和式增加的趋势,温度的饱和点为650 K(对比压力=1时)和660 K(对比压力=1.15),碳纳米管直径的饱和点约为2 nm;纳米受限水的拟临界温度与体相水相同,且随对比压力的增加而增加;碳纳米管直径的增加,会导致纳米受限水的配位数迅速增加,并在碳纳米管直径约为2 nm时达到饱和状态。本文的研究成果一定程度上揭示了纳米受限水在临界点附近的能质特性,可为纳米受限水的临界相变研究提供指导。

本文引用格式

ZHANG Bowei , JIANG Kun , ZHANG Jie , JIN Hui . Specific Heat Capacity and Coordination Number of Nano-Confined Transcritical Water[J]. 热科学学报, 2025 , 34(2) : 498 -509 . DOI: 10.1007/s11630-025-2096-3

Abstract

In the field of nano energy, investigating the specific heat capacity and coordination number of nano-confined water is highly significant for gaining a better understanding of the energy and microstructure of confined water. In this work, we employed the method of molecular dynamics (MD) simulation to calculate the specific heat capacity at constant volume and coordination number of water molecules confined in carbon nanotubes (CNTs) under different conditions (T=600–700 K, P=21.776 and 25 MPa, CNT diameter=0.949–5.017 nm). The results showed that near the critical point, the specific heat capacity at constant volume of confined water was lower than that of bulk water, and the energy fluctuation showed a trend of first increasing and then remaining unchanged with the increase of temperature and CNT diameter. Among them, the saturation point of temperature is 650 K (reduced pressure Pr=1) and 660 K (Pr=1.15), and the saturation point of CNT diameter is 2.034 nm. Additionally, the pseudo-critical temperature of confined water was the same as bulk water, and it increased with the increase of critical pressure. Moreover, with the increase of CNT diameter, the coordination number of confined water increased rapidly, and reaches the saturation state when the CNT diameter is 2.034 nm. This investigation revealed the mass and energy characteristics of nano-confined water near the critical point, which could provide guidance for the critical phase transition of nano-confined water.

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