Citrate anions were classified into three different states: the citrates at the interface between the two NPs (blue in all figures), those located in the octahedral cavities (red), and those in the tetrahedral cavities (cyan). Using this molecular motif classification, it was possible to quantify the percentage of population of the three different states, as well as the probability of transition between them (along the collected CG-MD trajectories), thus obtaining information on the structure and dynamics of the citrates under different temperature and electrostatic drive conditions.