Micellization of Pluronic P123 in Water/Ethanol/Turpentine Oil Mixed Solvents: Hybrid Particle–Field Molecular Dynamic Simulation

Abstract

The hybrid particle–field molecular dynamics simulation method (MD-SCF) was applied to study the self-assembly of Pluronic PEO20-PPO70-PEO20 (P123) in water/ethanol/turpentine oil- mixed solvents. In particular, the micellization process of P123 at low concentration (less than 20%) in water/ethanol/turpentine oil-mixed solvents was investigated. The aggregation number, radius of gyration, and radial density profiles were calculated and compared with experimental data to characterize the structures of the micelles self-assembled from P123 in the mixed solvent. This study confirms that the larger-sized micelles are formed in the presence of ethanol, in addition to the turpentine oil-swollen micelles. Furthermore, the spherical micelles and vesicles were both observed in the self-assembly of P123 in the water/ethanol/turpentine oil-mixed solvent. The results of this work aid the understanding of the influence of ethanol and oil on P123 micellization, which will help with the design of effective copolymer-based formulations.

Unravel the Tangle: Atomistic Insight into Ultrahigh Curcumin‐Loaded Polymer Micelles

“…The asphericity Q of all systems is close to zero, within a similar range as found in previous modeling studies for spherical micelles (Table S1, Supporting Information). [ 32–34 ]…”

“…with 𝜆 1 , 𝜆 2 , and 𝜆 3 representing the three eigenvalues of the gyration tensor. [34,93] HB were calculated using distance and angle cutoffs of 3.5 Å and 120°. HB autocorrelation functions, C(𝜏), were calculated, defined as in Equation (2):…”

“…The asphericity Q of all systems is close to zero, within a similar range as found in previous modeling studies for spherical micelles (Table S1, Supporting Information). [32][33][34] Overall, atom densities of individual micelle constituents demonstrate that, in contrast to, e.g., lipid bilayers of liposomes, each structure contains small quantities of water even within the inner hydrophobic core (making up to around ≈10% of atoms, Figure S2, Supporting Information) and a significantly greater amount in the outer regions of the hydrophilic shell. These structures are thus not completely desolvated, which conforms to previous hypotheses and results from pyrene fluorescence assays; [5] this suggests water plays an important role in the formation of this form of DDS.…”

Self-Assembly of Miktoarm Star Polyelectrolytes in Solutions with Various Ionic Strengths

“…With systematic changes in the Debye length λ D and the number of arms n arm , we constructed a phase diagram for the self-assembled structures of MSPEs in aqueous solution with varied ionic strengths, shown in Figure 3 C. In order to further differentiate spherical and wormlike micelles, we calculated the radius of gyration tensors of the self-assembled clusters, 14 , 46 , 47 which is defined as S ab = , where a and b represent the x , y , or z components, respectively. a COM and b COM are the centers of mass (COM) of the clusters, and n is the number of CG beads in the cluster.…”

“…With systematic changes in the Debye length λ D and the number of arms n arm , we constructed a phase diagram for the self-assembled structures of MSPEs in aqueous solution with varied ionic strengths, shown in Figure 3C. In order to further differentiate spherical and wormlike micelles, we calculated the radius of gyration tensors of the self-assembled clusters, 14,46,47 which is defined as…”