(231g) Thermodynamic Modeling of Competing Crystal Species from a MIL-53 Metal Organic Framework (MOF) Reaction

The chemical speciation of a MIL-53 MOF reaction as a function of a broad range of temperatures from 350 to 493 K and different reactant concentrations is estimated by numerically solving a set of coupled equilibrium and conservation equations with nonlinear and linear characteristics, respectively, and propagating the numerical solver on such set through a changing value of temperatures and/or reactant concentrations. Chemical speciation of the reaction was also expressed graphically as three-dimensional surfaces with the intent to map critical synthesis regimes which would optimize the crystallization of MOF and reduce that of competing species.