化工学报 ›› 2022, Vol. 73 ›› Issue (9): 3828-3840.DOI: 10.11949/0438-1157.20220575
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()
收稿日期:
2022-04-24
修回日期:
2022-07-01
出版日期:
2022-09-05
发布日期:
2022-10-09
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:
Songtao YANG1(), Dongyang LI2(), Yuqing NIU4, Xingang LI1, Shaohui KANG4, Hong LI1, Kaikai YE4, Zhiquan ZHOU4, Xin GAO1,3()
Received:
2022-04-24
Revised:
2022-07-01
Online:
2022-09-05
Published:
2022-10-09
Contact:
Dongyang LI, Xin GAO
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。
中图分类号:
杨松涛, 李东洋, 牛玉清, 李鑫钢, 康绍辉, 李洪, 叶开凯, 周志全, 高鑫. 氟化物势能函数和热力学性质的分子模拟研究进展[J]. 化工学报, 2022, 73(9): 3828-3840.
Songtao YANG, Dongyang LI, Yuqing NIU, Xingang LI, Shaohui KANG, Hong LI, Kaikai YE, Zhiquan ZHOU, Xin GAO. Molecular simulation progress in studying thermodynamic properties and potential functions of fluorides[J]. CIESC Journal, 2022, 73(9): 3828-3840.
分类 | 方法 | 特点 |
---|---|---|
直接模拟法 | GEMC | 适合简单流体和较复杂流体 |
CBMC | 适合复杂大分子或含有氢键等强相互作用的稠密流体 | |
RGEMC | 适合模拟反应体系的相平衡 | |
间接模拟法 | NPT+TP | 模拟时间长,较为烦琐,应用较少 |
GCMC | 适合非均相系统 | |
GDI | 主要用于纯物质的计算,应用较多 | |
HRW | 气液相波动剧烈的临界区的模拟 | |
新方法 | HRW和GEMC相结合 | 尚不成熟 |
kMC | 适合模拟稀薄流体和缔合流体的相平衡 | |
Bin-CMC | 气固相平衡 |
表1 Monte Carlo法的分类及特点
Table 1 Classification and characteristics of Monte Carlo method
分类 | 方法 | 特点 |
---|---|---|
直接模拟法 | GEMC | 适合简单流体和较复杂流体 |
CBMC | 适合复杂大分子或含有氢键等强相互作用的稠密流体 | |
RGEMC | 适合模拟反应体系的相平衡 | |
间接模拟法 | NPT+TP | 模拟时间长,较为烦琐,应用较少 |
GCMC | 适合非均相系统 | |
GDI | 主要用于纯物质的计算,应用较多 | |
HRW | 气液相波动剧烈的临界区的模拟 | |
新方法 | HRW和GEMC相结合 | 尚不成熟 |
kMC | 适合模拟稀薄流体和缔合流体的相平衡 | |
Bin-CMC | 气固相平衡 |
方法 | 文献 | RMSD(B) |
---|---|---|
TDIP | [ | 35.449 |
[ | 3.8931 | |
TIIP | [ | 38.895 |
[ | 151.31 | |
[ | 147.66 | |
[ | 261.01 | |
[ | 11.187 |
表2 不同文献中UF6的第二维里系数的RMSD
Table 2 RMSD of second virial coefficient of UF6 in different literatures
方法 | 文献 | RMSD(B) |
---|---|---|
TDIP | [ | 35.449 |
[ | 3.8931 | |
TIIP | [ | 38.895 |
[ | 151.31 | |
[ | 147.66 | |
[ | 261.01 | |
[ | 11.187 |
数据来源 | RMSD (B)/(cm3/mol) | |||
---|---|---|---|---|
Oh关联式 | Tsonopoulos 关联式 | Dymond关联式 | Zarkova & Hohm关联式 | |
Ref.[ | 71 | 49.7 | 98.9 | 70.8 |
Ref.[ | 77 | 94.3 | 40 | 77.3 |
all data | 68 | 82.6 | 65.1 | 75.2 |
数据来源 | RMSD (η)/% | |||
Oh关联式 | Lucas关联式 | Zarkova & Hohm关联式 | ||
Ref.[ | 3.2 | 3 | 1.8 | |
Ref.[ | 2.9 | 4.2 | 0.7 | |
Ref.[ | 3.7 | 4.9 | 2.3 | |
Ref.[ | 3.5 | 4.8 | 0.7 | |
all data | 3.4 | 4.4 | 1.5 |
表3 UF6第二维里系数和黏度的计算关联式与实验值的RMSD
Table 3 RMSD of calculation correlation and experimental data of second virial coefficient and viscosity of UF6
数据来源 | RMSD (B)/(cm3/mol) | |||
---|---|---|---|---|
Oh关联式 | Tsonopoulos 关联式 | Dymond关联式 | Zarkova & Hohm关联式 | |
Ref.[ | 71 | 49.7 | 98.9 | 70.8 |
Ref.[ | 77 | 94.3 | 40 | 77.3 |
all data | 68 | 82.6 | 65.1 | 75.2 |
数据来源 | RMSD (η)/% | |||
Oh关联式 | Lucas关联式 | Zarkova & Hohm关联式 | ||
Ref.[ | 3.2 | 3 | 1.8 | |
Ref.[ | 2.9 | 4.2 | 0.7 | |
Ref.[ | 3.7 | 4.9 | 2.3 | |
Ref.[ | 3.5 | 4.8 | 0.7 | |
all data | 3.4 | 4.4 | 1.5 |
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