Fig. 3: Modelled structures of the molecules simulated and snapshots of initial and final frames of the simulated systems of CEL alone and CEL with either PVP-VA or HPMCAS.

Initially, the CEL molecules were placed in random positions and orientations in a periodic box of water molecules and ions without or with an oligomer. The final frames for the simulation times given in Table 2 are shown for simulation Replica-1 for systems with neutral or anionic forms of CEL. For the neutral form of CEL, aggregation of the CEL molecules alone or with the oligomer is observed during all the simulations. For the anionic form of CEL, a lower aggregation propensity was observed with some CEL molecules remaining free during the simulations (the final snapshot after simulation for 916 ns for anionic CEL without oligomer is shown for system e but in system f, which also lacked oligomer (Table 2), no aggregation of anionic CEL molecules was observed in a simulation of 1042 ns duration). Molecules are shown in stick representation with coloring according to atom type (oxygen: red; nitrogen: blue, sulfur: yellow, fluorine: light blue) and carbon atoms in green in CEL, lilac in PVP-VA, and cyan in HPMCAS.