CIESC Journal ›› 2022, Vol. 73 ›› Issue (9): 3828-3840.DOI: 10.11949/0438-1157.20220575

• Reviews and monographs • Previous Articles     Next Articles

Molecular simulation progress in studying thermodynamic properties and potential functions of fluorides

Songtao YANG1(), Dongyang LI2(), Yuqing NIU4, Xingang LI1, Shaohui KANG4, Hong LI1, Kaikai YE4, Zhiquan ZHOU4, Xin GAO1,3()   

  1. 1.School of Chemical Engineering and Technology, National Engineering Research Center of Distillation Technology, Tianjin University, Tianjin 300072, China
    2.School of Chemical Engineering and Energy, Zhengzhou University, Zhengzhou 450001, Henan, China
    3.Haihe Laboratory of Sustainable Chemical Transformations, Tianjin 300192, China
    4.Beijing Research Institute of Chemical Engineering Metallurgy, Beijing 101149, China
  • Received:2022-04-24 Revised:2022-07-01 Online:2022-10-09 Published:2022-09-05
  • Contact: Dongyang LI, Xin GAO

氟化物势能函数和热力学性质的分子模拟研究进展

杨松涛1(), 李东洋2(), 牛玉清4, 李鑫钢1, 康绍辉4, 李洪1, 叶开凯4, 周志全4, 高鑫1,3()   

  1. 1.天津大学化工学院,精馏技术国家工程研究中心,天津 300072
    2.郑州大学化工与能源学院,河南 郑州 450001
    3.物质绿色创造与制造海河实验室,天津 300192
    4.核工业北京化工冶金研究院,北京 101149
  • 通讯作者: 李东洋,高鑫
  • 作者简介:杨松涛(1997—),男,硕士研究生,yangsongtao@tju.edu.cn
  • 基金资助:
    核资源与环境国家重点实验室联合创新基金项目(NRE2021-12);物质绿色创造与制造海河实验室项目

Abstract:

Developing chemical process of uranium purification is significant to the improvement in China’s nuclear energy industry. However, it is always limited by the deficiency in fundamental thermodynamics property information. Molecular simulation methods provide an opportunity to address the above challenges due to their efficient, environmentally friendly, and economical properties for predicting properties. In this paper, firstly, various of simulation methods on thermodynamics properties are summarized, the development and advantage/disadvantage of common force-field (FF) and potential function are introduced, most importantly, their applicability on computing fluorides is discussed. Then, the progress of simulating thermodynamics properties of fluorides is summarized, and the impact on applied FF and potential function is discussed and evaluated. High computation efficiency and accuracy of temperature dependent intermolecular potential (TDIP) are found in calculating the second virial coefficient, viscosity, and vapor-liquid coexistence properties. However, the summary shows that there are lots of fundamental questions needed to be solved before further improving the accuracy of computation of fluorides. Therefore, the development of molecular simulation method of fluoride thermodynamics was prospected, hoping to provide a practical basis of design of uranium purification process.

Key words: fluoride, molecular simulation, temperature dependent intermolecular potential, thermodynamic properties

摘要:

发展干法铀纯化工艺对我国核能产业发展至关重要,但一直受基础热力学数据缺失的限制。因分子模拟方法具有高效、环保、经济的预测特性,为解决以上挑战提供了机遇。本文归纳总结了分子模拟计算物质热力学性质的多种方法,系统地介绍了模拟计算中不同力场和势能函数的发展情况和优势/缺陷,指明了对氟化物体系的适用性。随后,综述了氟化物热力学性质的分子模拟进展,分析并评价了力场与势能函数选择对计算结果的影响,表明与温度相关的分子间势能函数(TDIP)在第二维里系数、黏度和气液共存性质等的模拟中展现的较高模拟效率和准确性。为进一步提升计算数据的准确性,尚有很多基础科学问题需要解决。因此,本文最后对分子模拟方法在氟化物热力学领域的发展进行了展望,以期为工艺设计提供实践基础。

关键词: 氟化物, 分子模拟, 与温度相关的分子间势能函数, 热力学性质

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