The global concentration of each aggregate is, in this case, given by the sum over all the conformers of the same size, ⟨C n ⟩ = nα ⟨C nα ⟩. Naturally, during the simulation, aggregation states larger than tetramers are also encountered, which will make the sum from the monomer to the tetramer lower than the stoichiometric phenol concentration, C 0 . However, as their fraction in the mixture is below 5%, they can be safely disregarded, therfore keeping the same monomer-dimer-trimer-tetramer equilibrium model as in the Q/s case. In this sense, to maintain consistency with the Q/s protocol, the equilibrium concentrations considered here are not those measured directly from the MD simulation but rather those obtained from the mass-conservation law (assuming species up to the tetramer) and the self-association equilibria, Eq. 6. The required equilibrium constants are obtained directly from the ratio of the average equilibrium concentrations of the aggregates within the simulation box,