S. Subsequently, the fluctuation on the micelle progressively disappeared, reached steady
S. Subsequently, the fluctuation around the micelle steadily disappeared, reached steady values. Subsequently, the fluctuation on the micelle progressively disappeared, resulting within a a steady and rigid long rod-like micelle. The FM4-64 supplier Radius of the micelle also reached resulting in steady and rigid extended rod-like micelle. The radius in the micelle also reached a constant value of about 1.95 nm.nm. The stable aggregated structure indicatedsimulation a continual value of about 1.95 The stable aggregated structure indicated the the simulasystem reached equilibrium, so a totalasimulation time of 20 ns was sufficient. tion method reached equilibrium, so total simulation time of 20 ns was enough. two.2. Detailed Structural Properties in the Formed Micelles As discussed above, the structural transition with the variation in pH is related to the solubilization in the MAC-VC-PABC-ST7612AA1 Data Sheet additives in to the micelle. Therefore, the interactions between additives and surfactants play an important role in stabilizing the micellar structure. Before discussing the intermolecular interactions in between additives and surfactants, we ought to initially investigate the distribution of these hydrotropes inside the micelle. The places of some chosen species have been characterized by calculating the number density distribution profiles. In Figure 3, the number density distributions were plotted with respect towards the central axis of your rod-like micelle, which can be along the z-axis in the simulation box. For the spherical micelle, the number density was calculated with respect to the center of mass (COM) on the spherical micelle, i.e., along the radial direction of the spherical micelle. Within the simulated method with protonated PTA (pH = 2), three spherical micelles have been obtained in the end in the simulation, as shown in Figure 1. We chosen the greatest a single to calculate the structural properties.Molecules 26, 6978 Molecules 2021, 2021, 26, x FOR PEER REVIEW4 of4 of2.5 80 two.4 two.3Counted numberRadius / nm2.2 2.1 2.0 1.9 0 5000Simulation time / psradius numbers0 15000Figure Molecules 2021, 26, x FOR PEER REVIEWFigure 2. 2. Radius on the rod-like and solubilizedsolubilized numbersmicelle plotted the micelle Radius from the rod-like micelle micelle and numbers of PTA- within the of PTA- in as a five of 14 function of simulation time.plotted as afunction of simulation time.two.two. Detailed Structural Properties of the Formed Micelles As discussed above, the structural transition using the variation in pH is associated with the 35 solubilization on the additives in to the micelle. Thus, the interactions between additives and surfactants play a crucial part in stabilizing the micellar structure. Prior to discuss30 ing the intermolecular interactions among additives and surfactants, we ought to initially investigate the distribution of those hydrotropes inside the micelle. The places of some 25 selected species were characterized by calculating the number density distribution profiles. In Figure 3, the number density distributions were plotted with respect towards the central axis of 20 rod-like micelle, that is along the z-axis from the simulation box. For the spherthe ical micelle, the number density was calculated with respect towards the center of mass (COM) 15 from the spherical micelle, i.e., along the radial direction of the spherical micelle. Within the simulated system with protonated PTA (pH = two), 3 spherical micelles had been obtained at the finish of 10 simulation, as shown in Figure 1. We selected the greatest a single to calculate the the structural.
