Absorption refrigeration cycles with ammonia-ionic liquid working pairs studied by molecular simulation

Journal Article (2018)
Author(s)

Tim M. Becker (TU Delft - Engineering Thermodynamics)

M. Wang (TU Delft - Engineering Thermodynamics)

Abhishek Kabra (Student TU Delft)

Seyed Hossein Jamali (TU Delft - Engineering Thermodynamics)

M. Ramdin (TU Delft - Engineering Thermodynamics)

David Dubbeldam (Universiteit van Amsterdam, TU Delft - Engineering Thermodynamics)

C. A. Infante Ferreira (TU Delft - Engineering Thermodynamics)

Thijs J.H. J. H. Vlugt (TU Delft - Engineering Thermodynamics)

Research Group
Engineering Thermodynamics
Copyright
© 2018 T. Becker, M. Wang, Abhishek Kabra, S.H. Jamali, M. Ramdin, D. Dubbeldam, C.A. Infante Ferreira, T.J.H. Vlugt
DOI related publication
https://doi.org/10.1021/acs.iecr.8b00442
More Info
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Publication Year
2018
Language
English
Copyright
© 2018 T. Becker, M. Wang, Abhishek Kabra, S.H. Jamali, M. Ramdin, D. Dubbeldam, C.A. Infante Ferreira, T.J.H. Vlugt
Research Group
Engineering Thermodynamics
Issue number
15
Volume number
57
Pages (from-to)
5442-5452
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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.