Becker Tim M, Wang Meng, Kabra Abhishek, Jamali Seyed Hossein, Ramdin Mahinder, Dubbeldam David, Infante Ferreira Carlos A, Vlugt Thijs J H
Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 39, 2628CB Delft, The Netherlands.
Van't Hoff Institute for Molecular Sciences, University of Amsterdam, Science Park 904, 1098XH Amsterdam, The Netherlands.
Ind Eng Chem Res. 2018 Apr 18;57(15):5442-5452. doi: 10.1021/acs.iecr.8b00442. Epub 2018 Mar 29.
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][TfN], and [emim][SCN]. As refrigerant NH 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.
对于吸收式制冷，已有研究表明离子液体有潜力取代传统的工作对。由于可能性众多，通过实验室实验来寻找最佳离子液体是不可行的。在此，我们提供了一种替代计算方法的原理验证研究。所需的热力学性质，即溶解度、热容和吸收热，通过分子模拟来确定。这些性质被用于吸收式制冷循环模型中，以估算循环比和性能系数。我们选择了两种离子液体作为吸收剂：[emim][TfN]和[emim][SCN]。由于其合适的工作范围，选择NH作为制冷剂。将结果与传统方法进行比较，在传统方法中，热力学模型的参数通过拟合来重现实验数据。这项工作表明，模拟可用于预测所需的热力学性质，以估算吸收式制冷循环的性能。然而，需要高质量的力场来准确预测循环性能。
