A Computer-Aided Molecular Design of Fluids That Optimize Absorption Cycle COP

A method to generate new absorbents for water in a novel refrigeration cycle was developed. The cycle, known as the phase separation absorption cycle, relies on phase separation, rather than boiling, to generate the refrigerant. After separation, the refrigerant flows to a conventional evaporator, where it evaporates, resulting in a cooling effect. The vapor is absorbed in a conventional absorber. The phase separation process is projected to require less energy than the conventional boiling process, resulting in higher cycle performance. However, suitable fluids for this cycle have never been found. The computer program developed under this work was used for the systematic design of possible absorbents. Whereas the predictive techniques which serve as kernel of the program can only provide approximate results, they allow fast screening of candidate absorbents. A model of the cycle was run for each potential absorbent, to establish whether the cycle and absorbent were compatible. A total of over 250,000 molecules were investigated, allowing the identification of a few with the potential to work in conjunction with the cycle.