球状三嵌段共聚物薄膜相行为的模拟研究-理论物理专业论文 word格式.docxVIP

THE SIMULATION STUDY OF SPERE-FORMING TRIBLOCK COPOLYMER FILMABSTRACTThe self-assembly of triblock copolymer in the bulk can result in the formation of lamellae, gyroid, cylinders and spheres. Confined in certain geometric conditions or acted by especial substrates, block copolymers can form ordered microstructures which one different from those in the bulk.In this paper we have simulated the phase behavior of triblock copolymer A8B4A8 film using module MesoDyn of Materials Studio software package based on dynamic mean-field density functional theory.For triblock copolymers A8B4A8, the existing regions and the domain-domain distance of spheres in the bulk are determined. Based on this, we applied certain geometric confinements to the spherical triblock copolymers A8B4A8 and simulated their phase behaviors at different compressibility(8 or 16).When triblock copolymers are confined in certain geometric conditions, the wetting layersare obtained near the surfaces of the film. For several typical thickness of films, oblate spheres, spheres and perpendicular cylinders can be obtained in the middle part of the film. But the thickness of films which result in those phase seprations are a little smaller in system which compressibility is 8 than 16.By changing the film thickness and the substrate actions, six types of ordered microstructures can be obtained, that is a wetting layer, perpendicular cylinders, hexagonal close packed spheres, parallel cylinders, perforated lamellae and lamellae phase. However, the substrate actions which result in perforated lamellae and lamellae phase are far smaller in system which compressibility is 8 than 16. The phase diagram of surface of triblock copolymer A8B4A8 (compressibility is 8) film is plotted according to the simulation results.iiFor typical film thickness (9nm), the range in which perpendicular cylinders exist is wider than for other thickness. By varying the substrate actions, shape modulations of perpendicular cylinders are ob