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Absorption Refrigeration Cycles with Ammonia–Ionic Liquid Working Pairs Studied by Molecular Simulation

[Image: see text] For absorption refrigeration, it has been shown that ionic liquids have the potential to replace conventional working pairs. Due to the huge number of possibilities, conducting lab experiments to find the optimal ionic liquid is infeasible. Here, we provide a proof-of-principle stu...

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Detalles Bibliográficos
Autores principales: Becker, Tim M., Wang, Meng, Kabra, Abhishek, Jamali, Seyed Hossein, Ramdin, Mahinder, Dubbeldam, David, Infante Ferreira, Carlos A., Vlugt, Thijs J. H.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2018
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5937689/
https://www.ncbi.nlm.nih.gov/pubmed/29749996
http://dx.doi.org/10.1021/acs.iecr.8b00442
Descripción
Sumario:[Image: see text] For absorption refrigeration, it has been shown that ionic liquids have the potential to replace conventional working pairs. Due to the huge number of possibilities, conducting lab experiments to find the optimal ionic liquid is infeasible. Here, we provide a proof-of-principle study of an alternative computational approach. The required thermodynamic properties, i.e., solubility, heat capacity, and heat of absorption, are determined via molecular simulations. These properties are used in a model of the absorption refrigeration cycle to estimate the circulation ratio and the coefficient of performance. We selected two ionic liquids as absorbents: [emim][Tf(2)N], and [emim][SCN]. As refrigerant NH(3) was chosen due to its favorable operating range. The results are compared to the traditional approach in which parameters of a thermodynamic model are fitted to reproduce experimental data. The work shows that simulations can be used to predict the required thermodynamic properties to estimate the performance of absorption refrigeration cycles. However, high-quality force fields are required to accurately predict the cycle performance.