The Energy Storage Properties of Refrigerants (R170, R134a, R143a, and R152a) in Mof-5 Nanoparticles: A Molecular Simulation Approach

Wang, Qiang; Huang, Zhengyong; Ou, Shucheng; Zhang, Ruiqiang

doi:10.3390/ma12213577

Cited by 4 publications

(5 citation statements)

References 42 publications

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“…Other applications and properties of these hybrid crystalline porous materials, far from the abovementioned properties and performances of MOFs, such as ion transportation and ion conduction [84,85], proton transportation [86,87], catalytic performance [88,89], and energy storage [90][91][92], have also been investigated with an MD approach on a small scale.…”

Section: Other Mofs Applications From a Molecular Dynamics Perspectivementioning

confidence: 99%

Metal–Organic Framework (MOF) through the Lens of Molecular Dynamics Simulation: Current Status and Future Perspective

Mashhadzadeh

Taghizadeh

et al. 2020

J. Compos. Sci.

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As hybrid porous structures with outstanding properties, metal–organic frameworks (MOFs) have entered into a large variety of industrial applications in recent years. As a result of their specific structure, that includes metal ions and organic linkers, MOFs have remarkable and tunable properties, such as a high specific surface area, excellent storage capacity, and surface modification possibility, making them appropriate for many industries like sensors, pharmacies, water treatment, energy storage, and ion transportation. Although the volume of experimental research on the properties and performance of MOFs has multiplied over a short period of time, exploring these structures from a theoretical perspective such as via molecular dynamics simulation (MD) requires a more in-depth focus. The ability to identify and demonstrate molecular interactions between MOFs and host materials in which they are incorporates is of prime importance in developing next generations of these hybrid structures. Therefore, in the present article, we have presented a brief overview of the different MOFs’ properties and applications from the most recent MD-based studies and have provided a perspective on the future developments of MOFs from the MD viewpoint.

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Section: Other Mofs Applications From a Molecular Dynamics Perspectivementioning

confidence: 99%

Metal–Organic Framework (MOF) through the Lens of Molecular Dynamics Simulation: Current Status and Future Perspective

Mashhadzadeh

Taghizadeh

et al. 2020

J. Compos. Sci.

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“…This compound’s effectiveness and efficiency have been established through extensive studies, affirming its potential to meet cooling needs while minimizing environmental impact. On the other hand, R170 (ethane), a hydrocarbon refrigerant, has garnered significant attention as an alternative to synthetic and HFC refrigerants . With its GWP of 3, R170 offers an ecofriendly choice for refrigeration and air conditioning applications.…”

Section: Introductionmentioning

confidence: 99%

“…Both R125 and R170 serve as exemplars of low GWP refrigerants, embodying environmentally responsible options for diverse cooling requirements. While R125 is particularly suited for refrigeration applications and has been studied extensively in this context, R170s strengths align with air conditioning systems and its associated mixtures. − Although these refrigerants boast distinct performance attributes tailored to their respective applications, their shared low GWP nature underscores their contributions to more sustainable and energy-efficient cooling solutions. In essence, R125 and R170 offer a spectrum of possibilities in the pursuit of balancing cooling needs with environmental preservation.…”

Section: Introductionmentioning

confidence: 99%

“…On the other hand, R170 (ethane), a hydrocarbon refrigerant, has garnered significant attention as an alternative to synthetic and HFC refrigerants. 10 With its GWP of 3, R170 offers an ecofriendly choice for refrigeration and air conditioning applications. Investigative efforts have focused on its inclusion in refrigerant mixtures tailored for air conditioning systems, where R170s upright performance and efficiency characteristics have been demonstrated.…”

Section: ■ Introductionmentioning

confidence: 99%

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Adsorption Characteristics of Refrigerants for Thermochemical Energy Storage in Metal–Organic Frameworks

Vicent-Luna,

Luna-Triguero

2023

ACS Appl. Eng. Mater.

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The adsorption of fluorocarbons has gained significant importance as it is used as refrigerants in energy storage applications. In this context, the adsorption behavior of two low global warming potential refrigerants, R125 fluorocarbon and its hydrocarbon analogue R170, within four nanoporous materials, namely, MIL-101, Cu-BTC, ZIF-8, and UiO-66, has been investigated. By analyzing the validity of our models against experimental observations, we ensured the reliability of our molecular simulations. Our analysis encompasses a range of crucial parameters, including adsorption isotherms, the enthalpy of adsorption, and energy storage densities, all under varying operating conditions. We find remarkable agreement between the computed and observed adsorption isotherms for R125 within MIL-101. However, to obtain similar success for the rest of the adsorbents, we need to take into account a few considerations, such as the presence of inaccessible cages in Cu-BTC, the flexibility of ZIF-8, or the defects in UiO-66. Transitioning to energy storage properties, we investigated various scenarios, including processes with varying adsorption and desorption conditions. Our findings underscore the dominance of MIL-101 in terms of storage densities, with R125 exhibiting a superior affinity over R170. Complex mechanisms governed by changes in the pressure, temperature, and desorption behavior make for complicated patterns, demanding a case-specific approach. In summary, this study navigates the complex landscape of refrigerant adsorption in diverse nanoporous materials. It highlights the significance of operating conditions, model selection, and refrigerant and adsorbent choices for energy storage applications.

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“…Despite the importance of knowing the behavior of HFOs in adsorption systems, specifically in MOFs, there are only a few experimental and modeling studies in the literature devoted to this topic. For instance, molecular simulation has been used for studying the adsorption of HFO and HFC on MOF-74 materials and IRMOF-1 , to evaluate different MOFs as metal–organic heat carrier nanofluids (MOHCs), , while, to the best of our knowledge, no experimental data are yet available for the adsorption of HFOs on MOFs. Conversely, adsorption of HFC has been experimentally studied for few systems, including the adsorption of R134a on Ni-MOF-74 and Cr-MIL-101, pore-expanded Ni-MOF-74 analogues, activated carbons, , and honeycomb-like MOFs …”

Section: Introductionmentioning

confidence: 99%

Systematic Search of Suitable Metal–Organic Frameworks for Thermal Energy-Storage Applications with Low Global Warming Potential Refrigerants

García

Bahamón

Vega

2021

ACS Sustainable Chem. Eng.

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Refrigeration processes based on physical adsorption are promising candidates for replacing high energy-intensive vapor compression cycles. Such adsorption-based refrigeration cycles facilitate the application of renewable energies and allow energy storage, that is, both cold thermal energy storage (CTES) and TES. In CTES and TES applications, the choice of a suitable adsorbent-refrigerant working pair plays a crucial role. In this work, we have conducted the first computational screening of experimentally available metal−organic frameworks (MOFs) for CTES and TES units using three low-global warming potential (GWP), fourth-generation refrigerants: hydrofluoroolefin (HFO) R1234yf, R1234ze(E), and the blend R513A, in order to search for the best MOF-refrigerant pair for this application. For comparison, the third-generation refrigerant R134a currently in use is also considered. The choice of these refrigerants is based on the need to deploy low-GWP refrigerants after the ratification of Kigali's agreement, suitable for different cooling applications. A total of 40 MOFs, belonging to several representative structural families were studied, including IRMOF, M-MOF-74, ZIF, COF, NU, and MIL topologies. We conducted Grand Canonical Monte Carlo simulations to establish a relationship between the adsorptive capacity and material properties. Results show that MOFs with open metal sites have a strong interaction with R1234yf and R1234ze(E), making them more suitable for TES. Conversely, MOFs presenting large pore sizes, such as Cr-MIL-101 and IRMOF-10, MOF-200, have a low affinity for HFO and large working capacities, showing a considerably higher CTES energy density than the currently used activated carbons/R134a pairs. It is also observed that the M-MOF-74 family is not suitable for CTES under the given operating conditions, but some of them may be appropriate for TES applications. Therefore, this study guides the selection of MOFs suitable for thermal-storage applications with this new class of low-GWP refrigerants, helping in meeting cooling global demand combined with intermittent sources of energy in a step toward achieving the sustainable energy scenario.

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The Energy Storage Properties of Refrigerants (R170, R134a, R143a, and R152a) in Mof-5 Nanoparticles: A Molecular Simulation Approach

Cited by 4 publications

References 42 publications

Metal–Organic Framework (MOF) through the Lens of Molecular Dynamics Simulation: Current Status and Future Perspective

Metal–Organic Framework (MOF) through the Lens of Molecular Dynamics Simulation: Current Status and Future Perspective

Adsorption Characteristics of Refrigerants for Thermochemical Energy Storage in Metal–Organic Frameworks

Systematic Search of Suitable Metal–Organic Frameworks for Thermal Energy-Storage Applications with Low Global Warming Potential Refrigerants

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