An essential use of AIMSim is for catalyst discovery and solvent search. The latter case is illustrated here. The data is taken from Wang et al. . The authors screened 2214 organic solvents for reactive extraction of HMF (5-hydroxylmethylfurfural), a platform chemical produced in the acid-catalyzed dehydration of hexoses, in biphasic organic-water systems. The authors also reported the log (watercandidate molecule) partition coefficient of HMF.