隣接ボンド相関を取り入れた高分子の自己無撞着場理論

抄録

Self-consistent field theory (SCFT) is one of the most powerful methods for numerically reproducing the phase-separated structures in multicomponent polymer systems. SCFT is based on coarse-grained polymer models such as Gaussian chain model (GCM) and wormlike chain model (WCM). For relatively stiff polymers, such as biopolymers, the WCM is essential; however, it is computationally less efficient than the SCFT based on GCM. In this study, we propose semi-flexible Gaussian chain model (SFGCM) that accounts for polymer stiffness while maintaining computational efficiency comparable to SCFT with the Gaussian chain model. SFGCM represents the bending elasticity term, which contributes to segment stiffness, through the correlation of adjacent bond vectors in the Hamiltonian of an ideal polymer chain. In this study, we first derive the path integral equations based on this Hamiltonian. Subsequently, SCFT calculations are performed for AB-type symmetric diblock copolymer melt to investigate the effects of bending elasticity on polymer conformation and the critical point of the lamellar structure.