title: Mesoscopic simulation of phase behaviors and structures in an amphiphile-solvent system.
abstract: We have performed a three-dimensional simulation of mesoscopic structures in a mixture of AB amphiphilic molecule and C solvent by employing the density-functional theory under the conditions that (i) the size of the AB is much larger than C and (ii) the affinity between A and B is much larger than the affinity between B and C. First, we have calculated the free energy of five periodic structures, i.e., the lamellar phase, hexagonally packed cylinders, body-centered-cubic spheres, face-centered-cubic spheres, and gyroid phase for different sets of the concentration of AB (ϕ[over ¯]_{AB}) and the χ parameter (χ_{AC}). By comparing the free energies for these structures, the χ_{AC}-ϕ[over ¯]_{AB} phase diagram has been obtained. In addition to these periodic structures, it has been shown that nonperiodic structures such as spherical and rodlike micelles can be obtained although they might be metastable phase.
authors.affiliation: Anan National College of Technology, 265 Aoki Minobayashi, Anan, Tokushima 774-0017, Japan.
authors.forename: Kohtaro
authors.initials: K
authors.lastname: Yamada
authors.affiliation: Anan National College of Technology, 265 Aoki Minobayashi, Anan, Tokushima 774-0017, Japan.
authors.forename: Emiko
authors.initials: E
authors.lastname: Yasuno
authors.affiliation: Department of Chemistry, Tokyo Metropolitan University, 1-1 Minami-Osawa, Hachioji, Tokyo 192-0397, Japan.
authors.forename: Youhei
authors.initials: Y
authors.lastname: Kawabata
authors.affiliation: Graduate School of Pharmaceutical Sciences, Nagoya City University, 3-1 Tanabe-Dori, Mizuho-ku, Nagoya 467-8603, Japan.
authors.forename: Tohru
authors.initials: T
authors.lastname: Okuzono
authors.affiliation: Department of Chemistry, Tokyo Metropolitan University, 1-1 Minami-Osawa, Hachioji, Tokyo 192-0397, Japan.
authors.forename: Tadashi
authors.initials: T
authors.lastname: Kato
mesh_terms: D003198:Computer Simulation; D008823:Micelles; D008956:Models, Chemical; D044367:Phase Transition; D012997:Solvents / Q000737:chemistry*; D013501:Surface-Active Agents / Q000737:chemistry*; D014867:Water / Q000737:chemistry
chemical_list: D008823:Micelles; D012997:Solvents; D013501:Surface-Active Agents; D014867:Water