吸收式热泵循环的新型有机工质对计算机辅助分子设计

工质对是吸收式热泵工作时能量转换的介质，直接影响整个系统的性能。然而现有工质对的研究多集中于对特定体系的物性进行实验及拟合或对纯净物工质的设计和预测，鲜有未知工质对设计和预测的研究。提出基于计算机辅助分子设计实现工质对和吸收式热泵系统同步建模和优化的方法，建立了以性能系数（coefficient of performance）最大为目标的MINLP （mixed-integer nonlinear programming）模型，可以设计得到新工质对并对其性能进行预测。针对现有基团贡献法对工质比热容预测误差较大的问题，对12个工质常用基团回归了比热容的基团贡献值并应用于模型中。通过对建立的优化模型进行求解，获得了5组可行工质对。最后，将设计得到的工质对与文献数据进行对比，结果验证了提出方法的可行性与有效性。

Computer-aided molecular design of new organic working pairs in absorption heat pump cycle

The working fluid pair is the energy conversion medium when the absorption heat pump is working, which directly affects the performance of the entire system. However, existing research on working fluid pairs focuses on the experiment and the measurement of the physical properties of a specific system or design and prediction of pure working fluid. The property prediction and design of unknown working fluid pairs is insufficient. Through the method of computer-aided molecular design and synchronous modeling and optimization of absorption heat pump system, a MINLP model is established with the maximum of COP as the objective function which is able to predict the performance of new working fluids. Based on the 7 basic elements, specific heat capacity group contribution model of 12 common groups are established, which are applied to the model, and 5 available working fluid pairs are obtained. Finally, the designed working fluid pairs are compared with the original data, which verifies the efficiency of the method.