For the (PA) 1 (Na + ) 1 (Cl -) 1 (w) 0-5 clusters in Figure , the Ct conformer is the preferred form across all clusters. The Cl -ion engages in hydrogen bonding with the carboxylic O-H in (PA) 1 (Na + ) 1 (Cl -) 1 (w) 0-4 , while it is encapsulated by water and screened from interacting in (PA) 1 (Na + ) 1 (Cl -) 1 (w) 5 . Generally across the clusters, we see that the Na + ion and the Cl -ion reside in close proximity to each other and form an ion pair, which interacts with the carboxylic O-H group and the carbonyl group of the PA monomer. However, these interactions are mitigated when more water is added to the clusters. We also observe a general ion solvation point when reaching five waters in the various hydrated clusters where the ion is encapsulated and isolated from the PA monomer by the nascent water hydrogen bonding network.