TY - JOUR
T1 - Absorption refrigeration cycles with ammonia-ionic liquid working pairs studied by molecular simulation
AU - Becker, Tim M.
AU - Wang, Meng
AU - Kabra, Abhishek
AU - Jamali, Seyed Hossein
AU - Ramdin, Mahinder
AU - Dubbeldam, David
AU - Infante Ferreira, Carlos A.
AU - Vlugt, Thijs J.H.
PY - 2018
Y1 - 2018
N2 - 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.
AB - 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.
UR - http://resolver.tudelft.nl/uuid:4b86cd28-c0a6-444e-a0f8-2d6a760ed417
UR - http://www.scopus.com/inward/record.url?scp=85045673806&partnerID=8YFLogxK
U2 - 10.1021/acs.iecr.8b00442
DO - 10.1021/acs.iecr.8b00442
M3 - Article
SN - 0888-5885
VL - 57
SP - 5442
EP - 5452
JO - Industrial and Engineering Chemistry Research
JF - Industrial and Engineering Chemistry Research
IS - 15
ER -