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Automatic synthesis of thermodynamically feasible reaction clusters
Author(s) -
Holiastos Konstantinos,
Manousiouthakis Vasilios
Publication year - 1998
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.690440117
Subject(s) - cluster (spacecraft) , yield (engineering) , process (computing) , task (project management) , computer science , work (physics) , set (abstract data type) , scale (ratio) , chemical reaction , biochemical engineering , chemistry , engineering , thermodynamics , mechanical engineering , physics , organic chemistry , systems engineering , quantum mechanics , programming language , operating system
Reaction clusters serve to carry out reactions whose thermodynamic yield is too low for practical large‐scale application. They therefore play an important role in the economics of the process and can decisively control its environmental impact. Reaction cluster synthesis must address such economic and environmental considerations. This was successfilly accomplished in this work, which is the first employing an optimization technique for this task. The problem formulation ensures that all mass balances are satisfied, that all reactions are thermodynamically feasible, and that they follow certain user‐defined characteristics of a generalized chemical reaction. In addition, given a set of chemical species, all clusters are identified that can represent this reaction; the ones found first are the most promising candidates. The formulation is flexible, accommodating a different number of reactions per cluster and allowing specification of many attributes by the user.