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The reaction ensemble and the constant pH method are well-known chemicalequilibrium approaches to simulate protonation and deprotonation reactions inclassical molecular dynamics and Monte Carlo simulations. In this article, weshow similarity between both methods {under certain conditions}. We performmolecular dynamics simulations of a weak polyelectrolyte in order to comparethe titration curves obtained by both approaches. Our findings reveal a goodagreement between the methods when the reaction ensemble is used to sweep thereaction constant. Pronounced differences between the reaction ensemble and theconstant pH method can be observed for stronger acids and bases in terms ofadaptive pH values. These deviations are due to the presence of explicitprotons in the reaction ensemble method which induce a screening ofelectrostatic interactions between the charged titrable groups of thepolyelectrolyte. The outcomes of our simulation hint to a better applicabilityof the reaction ensemble method for systems in confined geometries and titrablegroups in polyelectrolytes with different pK$_\text{a}$ values.

Simulation of weak polyelectrolytes: A comparison between the constant pH and the reaction ensemble method