講題:
Predicting dissociation energy of phenol derivatives based on the group contribution method on QUBO solvers
In the chemical process, undesired polymerization reactions of monomers during separation, storage, and transportation sometimes cause severe problems. The control of these undesired polymerization reactions becomes essential. Besides tuning the process condition parameters, we can achieve the effect by adding different additives like polymeric inhibitors. Among these factors, different additives play an essential role in the petrochemical industry, especially in chemical manufacturing. Because of a large number of possible combinations, selecting suitable additives has become an intractable problem. In this paper, we apply a strategy named enhanced group contribution method (EGCM) based on the group contribution method (GCM) to model the problem into quadratic unconstrained binary optimization (QUBO) forms. We consider the case of screening additives structure as proof-of-concept work. Our results show that the QUBO formulation from EGCM achieves strong ranking correlations with the results obtained directly from DFT calculations. Based on this formulation, one could use the calculation results from QUBO solvers to screen the appropriate additives in chemical manufacturing.