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.
Highlights
The self-assembly of amphiphilic block copolymers has attracted considerable attention for many decades because they can form many novel structures, including spheres, cylinders, bicontinuous phases, lamellae, vesicles, and many other complex or hierarchical assemblies [1,2,3,4]
We present a study of the aggregation features of Pluronic P123 in the presence of water, ethanol, and turpentine oil, using a MD-self-consistent field (SCF) simulation
We adopt a simple coarse-grained model where several segments are coarse-grained into a single bead to study the micellization of P123 in a water/ethanol/turpentine oil-mixed solvent by using the hybrid particle–field molecular dynamics (MD-SCF) method
Summary
The self-assembly of amphiphilic block copolymers has attracted considerable attention for many decades because they can form many novel structures, including spheres, cylinders, bicontinuous phases, lamellae, vesicles, and many other complex or hierarchical assemblies [1,2,3,4]. Amphiphilic block copolymers have been widely used in many industrial applications, such as detergents, dispersion stabilizers, foaming agents, emulsifiers, and lubricants [5]. Triblock copolymers composed of hydrophilic (polyethylene oxide)m −amphiphilic (polypropylene oxide)n − hydrophilic (polyethylene oxide)m blocks are commercially known as Pluronics or Poloxamer [6]. By changing the relative composition of the polyethylene oxide (PEO) and polypropylene oxide (PPO) blocks Since the mid-1960s, Pluronics have been widely and successfully used in biomedical applications, due to their biocompatibility and non-toxicity, for example, micellar nanocarriers for drug delivery, biological reaction modifiers in chemistry, non-viral gene therapy agents, and wound dressings for the treatment of thermal burns [7,8,9,10,11,12,13].
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