Figure 1.

(a) Schematic representation of parallel Rx/CFC for the combination of RxMC with CFCMC (denoted by parallel Rx/CFC).⁵⁵ The conventional RxMC is expanded with fractional molecules of each component participating in the reaction. The number of fractional molecules of each component is equal to its stoichiometric coefficient ν_i. The coupling parameters for intermolecular interactions of fractional molecules of reactants and reaction products are constrained by λ_R + λ_P = 1. (b) Schematic representation of serial Rx/CFC for the combination of RxMC with CFCMC (the method described in this paper). In serial Rx/CFC, either fractional molecules of reactants or fractional molecules of reaction products are present in the system. In both figures, we consider the reaction A ⇌ B, in which A = green and B = black. The dashed spheres represent fractional molecules.