| 초록 |
An algorithm has been proposed in this paper, which lexicographically searches the database, and identifies all thermodynamically feasible reaction clusters that satisfy given specifications. The conventional definition of thermodynamic feasibility requires the reaction equilibrium constant to be larger than a certain value. However, in this work, the feasibility criterion is flexibly applied to each reaction in the cluster according to the separabilities of the products, because a reaction with a small equilibrium constant can still be operable if a product can easily be separated during the reaction. As shown by the example of water decomposition, the proposed algorithm can be effectively used to generate candidate reaction clusters for a desired overall reaction. These candidates can be further investigated for potential side reactions, kinetics, and other concerns to find the optimal reaction path in terms of economic, safety, and environmental issues. |
