Molecular simulation of NH3/ionic liquid mixtures for absorption heat pump cycles

Abhishek Kabra, Tim Becker, Meng Wang, Carlos Infante Ferreira, Thijs Vlugt

Research output: Chapter in Book/Conference proceedings/Edited volumeConference contributionScientificpeer-review

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Force Field based Monte Carlo (MC) simulations are conducted to predict the performance of an absorption heat pump cycle involving NH3/ionic liquid (IL) (refrigerant/absorbent) as working pair. To investigate the thermodynamic performance of the cycle, various properties such as the enthalpy of absorption, heat capacity, and solubility of refrigerant in the absorbent are required. As an alternative to experiments, MC simulations are used to predict the required properties. The simulations are performed at temperatures ranging from 303 K to 373 K and pressures ranging from 4 to 16 bar. The thermodynamic performance parameters such as the coefficient of performance, COP, and the circulation ratio, f, of NH3 paired with [emim][Tf2N] are investigated using MC simulations and compared to results obtained from correlated experimental data, showing a reasonable agreement. MC simulations could be used as an inexpensive alternative for preliminary design considerations involving potential working pairs for absorption heat pump cycles in the absence of available experimental data.
Original languageEnglish
Title of host publicationProceedings 12th IEA Heat Pump Conference
PublisherStichting HPC 2017
Number of pages8
ISBN (Print)978-90-9030412-0
Publication statusPublished - 2017
Event12th IEA Heat Pump Conference - Rotterdam, Netherlands
Duration: 15 May 201718 May 2017
Conference number: 12


Conference12th IEA Heat Pump Conference
Internet address


  • Working pair
  • Absorption cycle
  • Monte Carlo simulations
  • Heat pump
  • Ionic liquids
  • NH3


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