Print Email Facebook Twitter Absorption refrigeration cycles with ammonia-ionic liquid working pairs studied by molecular simulation Title Absorption refrigeration cycles with ammonia-ionic liquid working pairs studied by molecular simulation Author Becker, T. (TU Delft Engineering Thermodynamics) Wang, M. (TU Delft Engineering Thermodynamics) Kabra, Abhishek (Student TU Delft) Jamali, S.H. (TU Delft Engineering Thermodynamics) Ramdin, M. (TU Delft Engineering Thermodynamics) Dubbeldam, D. (TU Delft Engineering Thermodynamics; Universiteit van Amsterdam) Infante Ferreira, C.A. (TU Delft Engineering Thermodynamics) Vlugt, T.J.H. (TU Delft Engineering Thermodynamics) Date 2018 Abstract 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][Tf2N], and [emim][SCN]. As refrigerant NH3 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. To reference this document use: http://resolver.tudelft.nl/uuid:4b86cd28-c0a6-444e-a0f8-2d6a760ed417 DOI https://doi.org/10.1021/acs.iecr.8b00442 ISSN 0888-5885 Source Industrial and Engineering Chemistry Research, 57 (15), 5442-5452 Part of collection Institutional Repository Document type journal article Rights © 2018 T. Becker, M. Wang, Abhishek Kabra, S.H. Jamali, M. Ramdin, D. Dubbeldam, C.A. Infante Ferreira, T.J.H. Vlugt Files PDF acs.iecr.8b00442.pdf 2.23 MB Close viewer /islandora/object/uuid:4b86cd28-c0a6-444e-a0f8-2d6a760ed417/datastream/OBJ/view