R600、R134a及其混合物在几种金属有机骨架结构中的解吸特性：一项分子动力学研究。
Desorption properties of the R600, R134a and their mixtures in several MOF structures: A molecular dynamics study.
作者信息
Liu Wei, Wang Nan, Chen Jun, Shen Aijing, Liang Fu
机构信息
State Power Investment Corporation Central Research Institute (SPICRI), Beijing, 100029, China.
Chongqing University, School of Graduate, Chongqing, 400030, China.
出版信息
Heliyon. 2023 Oct 6;9(10):e20774. doi: 10.1016/j.heliyon.2023.e20774. eCollection 2023 Oct.
The efficiency of organic Rankine cycle is expected to be enhanced via using metal organic heat carriers. Thus, it is important to investigate the properties of organic working fluid in metal organic frameworks (MOFs). In this paper, molecular dynamics method was employed to study the desorption properties of R600, R134a, and their mixtures in MOF-5, IRMOF-16, and MOF-200 structures. The results show that the desorption capacity of pure working fluids are negatively correlated with their molecular size. In mixed refrigerant systems, the desorption of the working medium is competitive, and the higher the proportion of fluorine atoms in the system, the greater the desorption heat in IRMOF-16. It is noteworthy that the behavior of the desorption heat in the other two MOFs is diametrically opposed to this result. The desorption capacity is positively correlated with the average pore size, specific surface area, and porosity of the MOF. The self-diffusion coefficient of the working medium in MOF is inversely proportional to its molecular weight, but directly proportional to its molecular size and to the pore size of MOF.
通过使用金属有机热载体有望提高有机朗肯循环的效率。因此，研究金属有机框架（MOF）中有机工质的性质很重要。本文采用分子动力学方法研究了R600、R134a及其混合物在MOF-5、IRMOF-16和MOF-200结构中的解吸特性。结果表明，纯工质的解吸容量与其分子大小呈负相关。在混合制冷剂系统中，工质的解吸具有竞争性，且系统中氟原子比例越高，IRMOF-16中的解吸热越大。值得注意的是，另外两种MOF中的解吸热行为与该结果截然相反。解吸容量与MOF的平均孔径、比表面积和孔隙率呈正相关。工质在MOF中的自扩散系数与其分子量成反比，但与其分子大小和MOF的孔径成正比。
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