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

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.Comment: 29 pages, 11 figures, to appear in J. Chem. Phy

Density Functional Theory for Block Copolymer Melts and Blends

We derive an expression for the free energy of the blends of block copolymers expressed as a functional of the density distribution of the monomer of each block. The expression is a generalization of the Flory-Huggins-de Gennes theory for homo polymer blends, and also a generalization of the Ohta-Kawasaki theory for the melts of diblock copolymers. The expression can be used for any blends of homopolymers and block copolymers of any topological structure. The expression gives a fast and stable computational method to calculate the micro and macro phase separation of the blends of homopolymers and block copolymers.Comment: 25 pages, 9 figures, will appear in Macromolecule

Single Chain Slip-Spring Model for Fast Rheology Simulations of Entangled Polymers on GPU

We propose a single chain slip-spring model, which is based on the slip-spring model by Likhtman [A. E. Likhtman, Macromolecules, 38, 6128 (2005)], for fast rheology simulations of entangled polymers on a GPU. We modify the original slip-spring model slightly for efficient calculations on a GPU. Our model is designed to satisfy the detailed balance condition, which enables us to analyze its static or linear response properties easily. We theoretically analyze several statistical properties of the model, such as the linear response, which will be useful to analyze simulation data. We show that our model can reproduce several rheological properties such as the linear viscoelasticity or the viscosity growth qualitatively. We also show that the use of a GPU can improve the performance drastically.Comment: 30 pages, 8 figures, 1 table, to appear in Nihon Reoroji Gakkaishi (J. Soc. Rheol. Jpn.