Molecular simulation of energy storage properties of R32, R134A and R1234YF in MOF-5 AND MOF-177

International Journal of Modern Physics B ◽

10.1142/s0217979222500060 ◽

2021 ◽

Author(s):

Juan Liu ◽

Ping Cai ◽

Hongmei Xu

Keyword(s):

Molecular Dynamics ◽

Energy Storage ◽

Molecular Size ◽

Working Fluid ◽

Grand Canonical Monte Carlo ◽

Energy Storage Properties ◽

Porous Nanomaterials ◽

Grand Canonical ◽

Storage Properties ◽

Energy Property

The addition of porous nanomaterials is promising to enhance the thermal energy property of the organic working fluid. In this paper, molecular dynamics (MD) and grand canonical Monte Carlo simulations are employed to investigate the adsorption and energy storage properties of R32, R134a and R1234yf in MOF-5 and MOF-177. The results showed that the working fluid with small molecular size is easier to absorb and desorb in MOF structure. Besides, the MOF with larger specific surface area and pore size can absorb more organic working fluids, which can result in the larger enhancement of energy storage.

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Energy Storage Analysis of UIO-66 and Water Mixed Nanofluids: An Experimental and Theoretical Study

Energies ◽

10.3390/en12132521 ◽

2019 ◽

Vol 12 (13) ◽

pp. 2521 ◽

Cited By ~ 17

Author(s):

Yingjie Zhou ◽

Qibin Li ◽

Qiang Wang

Keyword(s):

Energy Storage ◽

Thermal Energy ◽

Thermal Energy Storage ◽

Metal Organic Framework ◽

Pure Water ◽

Molecular Simulations ◽

Working Fluid ◽

Energy Storage Properties ◽

Metal Organic ◽

Storage Properties

The thermal energy storage properties of a working fluid can be modified by the exothermic and endothermic adsorption and desorption of fluid molecules in the micro/nanoporous materials. In this study, thermogravimetric (TG) analysis experiments and molecular simulations (molecular dynamics, MD, and grand canonical Monte Carlo, GCMC) were employed to examine the thermal energy storage properties of the UIO-66 metal organic framework material, UIO-66/H2O nanofluids and pure water. Our results showed that the molecular simulation calculations were, in principle, consistent with the obtained experimental data. The thermal energy storage performance of UIO-66/H2O nanofluids was enhanced with the increase in the UIO-66 mass fraction. In addition, the differences between the simulation calculations and experimental results could be mainly ascribed to the different structures of UIO-66 and the evaporation of fluid samples. Furthermore, this work indicated that molecular simulations contributed to developing novel working pairs of metal organic heat carriers (MOHCs).

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Energy storage analysis of R125 in UIO-66 and MOF-5 nanoparticles: A molecular simulation study

Open Chemistry ◽

10.1515/chem-2019-0026 ◽

2019 ◽

Vol 17 (1) ◽

pp. 229-234

Author(s):

Qiang Wang ◽

Shengli Tang

Keyword(s):

Energy Storage ◽

Thermal Energy ◽

Thermal Energy Storage ◽

Storage Capacity ◽

Working Fluid ◽

Grand Canonical Monte Carlo ◽

Thermodynamic Cycles ◽

Energy Storage Capacity ◽

Dynamics Simulations ◽

Grand Canonical

AbstractThe efficiency of thermodynamic cycles can be improved by using the optimized working fluid. In the present paper, classic molecular dynamics simulations and grand canonical Monte Carlo were employed to examine the thermal energy storage characteristicsof R125/UIO-66 and R125/MOF-5 nanofluids. The results indicate that the adsorption of R125 in MOF-5 is larger than that in UIO-66. Also, the thermal energy storage capacity of R125 was strengthened by mixing with UIO-66 or MOF-5 nanoparticles. In addition, the R125/UIO-66 mixtures can store less energy than that of R125/MOF-5 mixtures except the temperature difference is 30 K to 50 K.

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