Desorption properties of the R600, R134a and their mixtures in several MOF structures: A molecular dynamics study.

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.