Density Functional Simulation of Spontaneous Formation of Vesicle in Block Copolymer Solutions

Abstract

We carry out numerical simulations of vesicle formation based on the density functional theory for block copolymer solutions. It is shown by solving the time evolution equations for concentrations that a polymer vesicle is spontaneously formed from the homogeneous state. The vesicle formation mechanism obtained by our simulation agree with the results of other simulations based on the particle models as well as experiments. By changing parameters such as the volume fraction of polymers or the Flory-Huggins interaction parameter between the hydrophobic subchains and solvents, we can obtain the spherical micelles, cylindrical micelles or bilayer structures, too. We also show that the morphological transition dynamics of the micellar structures can be reproduced by controlling the Flory-Huggins interaction parameter.

arXiv comment29 pages, 11 figures, to appear in J. Chem. Phys

References in corpus (10)

• Langevin Equation for the Density of a System of Interacting Langevin Processes
• Can Polymer Coils be modeled as "Soft Colloids"?
• Dynamical density functional theory for interacting Brownian particles: stochastic or deterministic?
• Spinless impurities in high Tc cuprates: Kondo-like behavior
• Density Functional Theory for Block Copolymer Melts and Blends
• Calculation of the Micellar Structure of Polymer Surfactant Based on the Density Functional Theory
• Random Isotropic Structures and Possible Glass Transitions in Diblock Copolymer Melts
• On the controversy over the stochastic density functional equations
• A practical density functional for polydisperse polymers
• Hybrid Dynamic Density Functional Theory for Polymer Melts and Blends

Cited by in corpus (11)

• Spontaneous formation of complex micelles from homogeneous solution
• Detailed Balance Condition and Effective Free Energy in the Primitive Chain Network Model
• Dynamic density functional theories for inhomogeneous polymer systems compared to Brownian dynamics simulations
• Modeling size controlled nanoparticle precipitation with the co-solvency method by spinodal decomposition
• Soft particle model for block copolymers
• Microphase Equilibrium and Assembly Dynamics
• Reaction-driven Diffusiophoresis of Liquid Condensates: Mechanisms for Intra-cellular Organization
• Simulating Copolymeric Nanoparticle Assembly in the Co-solvent Method: How Mixing Rates Control Final Particle Sizes and Morphologies
• In situ monitoring of block copolymer self-assembly through controlled dialysis with light and neutron scattering detection
• The Process-Directed Self-Assembly of Block Copolymer Particles
• Thermodynamically Consistent Algorithms for Models of Diblock Copolymer Solutions Interacting with Electric and Magnetic Fields