Reactive canonical Monte Carlo

Johnson, J.K., Panagiotopoulos, A.Z., and Gubbins, K.E. (1994). Reactive canonical Monte Carlo a new simulation technique for reacting and associating fluids. Mol. Phys., 81, 717-33. 

The phenomenon of strong association can be viewed as a type of chemical reaction. Indeed, a method that is entirely equivalent to RCMC was developed independently by Smith and Triska [10], and based on the ideas of chemical equilibrium. Smith and Triska call their method the reaction ensemble. We shall refer to both reactive canonical Monte Carlo and the reaction ensemble methods as RCMC, since they are in fact the same. Taking the view of chemical equilibria, we can very concisely write the equations that determine the equilibrium point of a system with n phases and C components. For a system at constant temperature T and pressure p, equilibrium is reached when the total Gibbs free energy G is minimized ... 

Reactive canonical Monte Carlo can be used to solve Eq. (1.1) from a single computer simulation. The constraints of Eqs. (1.2) and (1.3) are automatically incorporated into the RCMC algorithm. The effects of fluid phase nonidealities (e.g., solvent effects) are rigorously accounted for, within the accuracy of the potentials used in the simulation. 

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