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

Tim M. Becker, Meng Wang, Abhishek Kabra, Seyed Hossein Jamali, Mahinder Ramdin, David Dubbeldam, Carlos A. Infante Ferreira, Thijs J.H. Vlugt*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

35 Citations (Scopus)
85 Downloads (Pure)


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.

Original languageEnglish
Pages (from-to)5442-5452
JournalIndustrial and Engineering Chemistry Research
Issue number15
Publication statusPublished - 2018


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